REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3os7_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKDLWIKEEI IWSEHKCIRF AAGGYEALII PDVGGNVVEL KDTNKGVTIL DATA SEQUENCE RTPKKDLKFE DFKNRPQVYG LPVLFPPNRI DDGTFKLGDK TYKFPINEAK DATA SEQUENCE NNNYIHGFIK NSKWTVHKKK IDQDKALVEV VFDFTKENEA YKYFSHEFQF DATA SEQUENCE KLSYELSSKG LKQTTSVVNL SSEEXPLSVG YHSAFNVPFI EGSEDSNCRV DATA SEQUENCE KISIDKFWKQ DSRNLPTGES FAPTGEQKEY LENGVAVASH PIESLFSLKD DATA SEQUENCE IDVNGKTFRG ACIEDASKNT RVVYEXSSEY KYLVIWNDXG DKKYACIEPQ DATA SEQUENCE TSIINSPNVK LDRSVSGFKT LKPNESWSGV CKLYIEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.573 175.510 0.105 0.000 1.280 3 N CA 0.000 53.091 53.050 0.069 0.000 0.885 3 N CB 0.000 38.521 38.487 0.056 0.000 1.341 4 K N -0.373 120.089 120.400 0.104 0.000 2.360 4 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 4 K C 0.952 177.704 176.600 0.253 0.000 1.046 4 K CA 2.279 58.652 56.287 0.143 0.000 0.945 4 K CB -0.645 31.914 32.500 0.098 0.000 0.750 4 K HN 0.899 nan 8.250 nan 0.000 0.464 5 D N -1.256 119.260 120.400 0.193 0.000 2.388 5 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 5 D C -0.086 176.208 176.300 -0.010 0.000 1.133 5 D CA -0.359 53.742 54.000 0.168 0.000 0.831 5 D CB -0.070 40.773 40.800 0.072 0.000 0.962 5 D HN 0.247 nan 8.370 nan 0.000 0.502 6 L N 2.319 123.597 121.223 0.092 0.000 2.318 6 L HA 0.523 4.863 4.340 -0.000 0.000 0.277 6 L C -1.439 175.528 176.870 0.162 0.000 1.008 6 L CA -0.459 54.381 54.840 -0.001 0.000 0.846 6 L CB 0.462 42.551 42.059 0.051 0.000 1.220 6 L HN 0.192 nan 8.230 nan 0.000 0.423 7 W N 4.254 125.602 121.300 0.079 0.000 3.057 7 W HA 0.578 5.238 4.660 -0.000 0.000 0.328 7 W C -2.143 174.445 176.519 0.114 0.000 1.232 7 W CA -1.053 56.339 57.345 0.078 0.000 1.187 7 W CB 0.890 30.384 29.460 0.056 0.000 1.417 7 W HN 0.261 nan 8.180 nan 0.000 0.569 8 I N 2.003 122.877 120.570 0.506 0.000 2.569 8 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 8 I C -0.639 175.725 176.117 0.412 0.000 1.088 8 I CA -0.762 60.791 61.300 0.421 0.000 1.047 8 I CB 2.512 40.642 38.000 0.216 0.000 1.237 8 I HN 0.366 nan 8.210 nan 0.000 0.421 9 K N 5.654 126.308 120.400 0.422 0.000 2.443 9 K HA 0.400 4.720 4.320 -0.000 0.000 0.252 9 K C -1.163 175.553 176.600 0.193 0.000 0.933 9 K CA -0.558 55.877 56.287 0.246 0.000 0.792 9 K CB 2.272 34.880 32.500 0.178 0.000 1.185 9 K HN 0.650 nan 8.250 nan 0.000 0.425 10 E N 4.188 124.464 120.200 0.126 0.000 2.174 10 E HA 0.134 4.484 4.350 -0.000 0.000 0.282 10 E C -1.107 175.540 176.600 0.078 0.000 0.992 10 E CA -0.334 56.131 56.400 0.108 0.000 0.803 10 E CB 0.959 30.714 29.700 0.091 0.000 1.090 10 E HN 0.701 nan 8.360 nan 0.000 0.396 11 E N 3.994 124.242 120.200 0.078 0.000 2.459 11 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 11 E C -0.786 175.848 176.600 0.056 0.000 0.987 11 E CA -0.932 55.498 56.400 0.049 0.000 0.828 11 E CB 0.869 30.587 29.700 0.031 0.000 1.428 11 E HN 0.253 nan 8.360 nan 0.000 0.457 12 I N 1.509 122.100 120.570 0.036 0.000 2.392 12 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 12 I C -0.009 176.128 176.117 0.033 0.000 0.985 12 I CA -0.749 60.579 61.300 0.047 0.000 1.221 12 I CB 0.975 38.991 38.000 0.027 0.000 1.366 12 I HN 0.633 nan 8.210 nan 0.000 0.467 13 I N 4.829 125.448 120.570 0.082 0.000 2.828 13 I HA 0.366 4.536 4.170 -0.000 0.000 0.302 13 I C -0.812 175.443 176.117 0.231 0.000 1.101 13 I CA -0.254 61.052 61.300 0.009 0.000 1.031 13 I CB 1.874 39.810 38.000 -0.106 0.000 1.231 13 I HN 0.589 nan 8.210 nan 0.000 0.427 14 W N 6.294 127.649 121.300 0.091 0.000 5.770 14 W HA -0.297 4.363 4.660 -0.000 0.000 0.389 14 W C 1.214 177.787 176.519 0.091 0.000 1.469 14 W CA 1.042 58.466 57.345 0.131 0.000 0.975 14 W CB -2.099 27.506 29.460 0.241 0.000 2.622 14 W HN 0.919 nan 8.180 nan 0.000 1.500 15 S N -2.265 113.547 115.700 0.188 0.000 2.025 15 S HA -0.326 4.144 4.470 -0.000 0.000 0.231 15 S C 0.904 175.510 174.600 0.010 0.000 1.075 15 S CA 2.292 60.541 58.200 0.081 0.000 1.586 15 S CB -0.863 62.385 63.200 0.079 0.000 2.055 15 S HN 0.732 nan 8.310 nan 0.000 0.569 16 E N -0.199 119.969 120.200 -0.053 0.000 2.858 16 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 16 E C -0.430 175.934 176.600 -0.392 0.000 0.952 16 E CA -0.506 55.759 56.400 -0.225 0.000 1.294 16 E CB 0.372 29.885 29.700 -0.311 0.000 1.048 16 E HN 0.591 nan 8.360 nan 0.000 0.485 17 H N 1.621 120.700 119.070 0.015 0.000 2.469 17 H HA 0.401 4.957 4.556 -0.000 0.000 0.342 17 H C -0.549 174.840 175.328 0.101 0.000 1.115 17 H CA -0.693 55.381 56.048 0.043 0.000 1.204 17 H CB 1.798 31.598 29.762 0.063 0.000 1.492 17 H HN -0.013 nan 8.280 nan 0.000 0.499 18 K N 1.921 122.445 120.400 0.206 0.000 2.205 18 K HA 0.411 4.731 4.320 -0.000 0.000 0.279 18 K C -0.574 176.149 176.600 0.205 0.000 1.027 18 K CA -0.248 56.138 56.287 0.165 0.000 0.932 18 K CB 0.821 33.400 32.500 0.131 0.000 1.032 18 K HN 0.435 nan 8.250 nan 0.000 0.466 19 C N 2.301 121.702 119.300 0.168 0.000 3.080 19 C HA 0.570 5.030 4.460 -0.000 0.000 0.307 19 C C -0.803 174.281 174.990 0.157 0.000 1.311 19 C CA -1.059 58.062 59.018 0.172 0.000 1.533 19 C CB 1.097 28.929 27.740 0.153 0.000 1.970 19 C HN 0.634 nan 8.230 nan 0.000 0.467 20 I N 2.088 122.766 120.570 0.179 0.000 2.389 20 I HA 0.504 4.674 4.170 -0.000 0.000 0.288 20 I C 0.078 176.381 176.117 0.311 0.000 0.999 20 I CA -0.205 61.221 61.300 0.209 0.000 1.129 20 I CB 1.122 39.212 38.000 0.151 0.000 1.288 20 I HN 0.675 nan 8.210 nan 0.000 0.444 21 R N 6.692 127.394 120.500 0.336 0.000 2.393 21 R HA 0.699 5.039 4.340 -0.000 0.000 0.310 21 R C -1.553 175.021 176.300 0.457 0.000 0.968 21 R CA -0.409 55.909 56.100 0.362 0.000 0.867 21 R CB 1.388 31.909 30.300 0.367 0.000 1.124 21 R HN 0.483 nan 8.270 nan 0.000 0.450 22 F N 0.970 120.875 119.950 -0.074 0.000 2.601 22 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 22 F C -1.558 173.904 175.800 -0.564 0.000 1.089 22 F CA -1.338 56.504 58.000 -0.264 0.000 0.940 22 F CB 1.655 40.594 39.000 -0.102 0.000 1.273 22 F HN 0.524 nan 8.300 nan 0.000 0.450 23 A N 1.785 124.148 122.820 -0.762 0.000 2.455 23 A HA 1.007 5.327 4.320 -0.000 0.000 0.300 23 A C -1.405 175.897 177.584 -0.470 0.000 1.040 23 A CA -0.230 51.276 52.037 -0.885 0.000 0.697 23 A CB 1.306 19.235 19.000 -1.784 0.000 1.265 23 A HN 2.193 nan 8.150 nan 0.000 0.407 24 A N 0.451 123.129 122.820 -0.237 0.000 2.594 24 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 24 A C 0.680 178.269 177.584 0.009 0.000 1.061 24 A CA 0.183 52.166 52.037 -0.089 0.000 0.689 24 A CB 0.547 19.533 19.000 -0.024 0.000 1.280 24 A HN 2.762 nan 8.150 nan 0.000 0.406 25 G N 0.065 108.880 108.800 0.026 0.000 2.203 25 G HA2 0.181 4.141 3.960 -0.000 0.000 0.263 25 G HA3 0.181 4.141 3.960 -0.000 0.000 0.263 25 G C 1.751 176.691 174.900 0.067 0.000 1.012 25 G CA 1.663 46.808 45.100 0.076 0.000 0.749 25 G HN 2.975 nan 8.290 nan 0.000 0.512 26 G N -2.687 106.109 108.800 -0.008 0.000 2.195 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 26 G C 0.351 175.133 174.900 -0.197 0.000 0.984 26 G CA 0.719 45.756 45.100 -0.105 0.000 0.633 26 G HN 1.226 nan 8.290 nan 0.000 0.525 27 Y N 0.706 120.941 120.300 -0.108 0.000 2.335 27 Y HA 0.678 5.228 4.550 -0.000 0.000 0.323 27 Y C 0.642 176.394 175.900 -0.247 0.000 1.224 27 Y CA -0.322 57.690 58.100 -0.147 0.000 1.241 27 Y CB 1.330 39.708 38.460 -0.138 0.000 1.235 27 Y HN 0.209 nan 8.280 nan 0.000 0.492 28 E N 1.111 121.251 120.200 -0.099 0.000 2.292 28 E HA 0.779 5.129 4.350 -0.000 0.000 0.272 28 E C -1.804 174.589 176.600 -0.344 0.000 0.881 28 E CA -0.837 55.394 56.400 -0.281 0.000 0.754 28 E CB 1.618 31.218 29.700 -0.167 0.000 1.201 28 E HN 0.734 nan 8.360 nan 0.000 0.425 29 A N 3.191 125.636 122.820 -0.625 0.000 2.469 29 A HA 0.779 5.099 4.320 -0.000 0.000 0.299 29 A C -1.914 175.363 177.584 -0.512 0.000 1.098 29 A CA -0.689 50.932 52.037 -0.693 0.000 0.737 29 A CB 1.589 19.885 19.000 -1.174 0.000 1.312 29 A HN 0.441 nan 8.150 nan 0.000 0.414 30 L N 1.284 122.356 121.223 -0.252 0.000 2.438 30 L HA 0.760 5.100 4.340 -0.000 0.000 0.270 30 L C -1.291 175.601 176.870 0.037 0.000 0.972 30 L CA -0.298 54.523 54.840 -0.032 0.000 0.831 30 L CB 1.422 43.448 42.059 -0.055 0.000 1.273 30 L HN 0.733 nan 8.230 nan 0.000 0.405 31 I N 5.175 125.847 120.570 0.169 0.000 2.569 31 I HA 0.527 4.697 4.170 -0.000 0.000 0.296 31 I C -1.094 175.118 176.117 0.158 0.000 1.028 31 I CA -0.744 60.640 61.300 0.140 0.000 1.082 31 I CB 1.687 39.782 38.000 0.157 0.000 1.264 31 I HN 0.470 nan 8.210 nan 0.000 0.429 32 I N 9.065 129.738 120.570 0.172 0.000 2.503 32 I HA 0.285 4.455 4.170 -0.000 0.000 0.277 32 I C -1.962 174.297 176.117 0.236 0.000 1.078 32 I CA -2.248 59.208 61.300 0.259 0.000 1.184 32 I CB 0.302 38.540 38.000 0.397 0.000 1.353 32 I HN 0.361 nan 8.210 nan 0.000 0.490 33 P HA -0.130 nan 4.420 nan 0.000 0.216 33 P C 0.953 178.448 177.300 0.325 0.000 1.150 33 P CA 1.292 64.549 63.100 0.261 0.000 0.837 33 P CB 0.436 32.303 31.700 0.278 0.000 0.786 34 D N -1.194 119.411 120.400 0.341 0.000 2.309 34 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 34 D C 0.281 176.774 176.300 0.322 0.000 0.968 34 D CA 0.884 55.105 54.000 0.369 0.000 0.882 34 D CB 0.016 41.065 40.800 0.415 0.000 0.918 34 D HN 0.066 nan 8.370 nan 0.000 0.503 35 V N -0.253 119.804 119.914 0.238 0.000 2.315 35 V HA 0.460 4.580 4.120 -0.000 0.000 0.265 35 V C 1.009 177.088 176.094 -0.025 0.000 1.019 35 V CA -0.141 62.184 62.300 0.043 0.000 0.824 35 V CB 0.904 32.615 31.823 -0.187 0.000 1.072 35 V HN 0.227 nan 8.190 nan 0.000 0.448 36 G N 2.590 111.387 108.800 -0.006 0.000 2.162 36 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.260 36 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.260 36 G C 1.071 175.433 174.900 -0.897 0.000 0.976 36 G CA 0.221 45.140 45.100 -0.301 0.000 0.655 36 G HN 2.172 nan 8.290 nan 0.000 0.533 37 G N -0.647 107.779 108.800 -0.624 0.000 2.305 37 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.287 37 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.287 37 G C 0.135 174.901 174.900 -0.224 0.000 1.036 37 G CA 0.845 45.675 45.100 -0.449 0.000 0.887 37 G HN 1.400 nan 8.290 nan 0.000 0.505 38 N N -0.008 118.642 118.700 -0.084 0.000 2.430 38 N HA 0.284 5.024 4.740 -0.000 0.000 0.265 38 N C 0.496 176.027 175.510 0.034 0.000 1.100 38 N CA -0.221 52.840 53.050 0.018 0.000 0.961 38 N CB 1.153 39.719 38.487 0.133 0.000 1.075 38 N HN 0.058 nan 8.380 nan 0.000 0.478 39 V N 5.543 125.424 119.914 -0.055 0.000 2.381 39 V HA -0.002 4.118 4.120 -0.000 0.000 0.257 39 V C 1.604 177.648 176.094 -0.084 0.000 1.057 39 V CA -0.225 61.990 62.300 -0.141 0.000 1.013 39 V CB 0.334 31.927 31.823 -0.382 0.000 1.069 39 V HN 0.614 nan 8.190 nan 0.000 0.484 40 V N 1.485 121.370 119.914 -0.049 0.000 3.608 40 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 40 V C 0.567 176.603 176.094 -0.096 0.000 1.245 40 V CA 0.509 62.781 62.300 -0.047 0.000 1.138 40 V CB -0.170 31.599 31.823 -0.089 0.000 0.841 40 V HN 0.799 nan 8.190 nan 0.000 0.451 41 E N 0.221 120.346 120.200 -0.126 0.000 2.304 41 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 41 E C -2.109 174.389 176.600 -0.169 0.000 0.898 41 E CA -0.804 55.517 56.400 -0.131 0.000 0.764 41 E CB 2.488 32.115 29.700 -0.122 0.000 1.216 41 E HN 0.246 nan 8.360 nan 0.000 0.419 42 L N 5.124 126.267 121.223 -0.133 0.000 2.491 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.267 42 L C -1.653 175.199 176.870 -0.031 0.000 0.971 42 L CA -0.177 54.591 54.840 -0.120 0.000 0.857 42 L CB 1.097 43.079 42.059 -0.128 0.000 1.226 42 L HN 0.563 nan 8.230 nan 0.000 0.408 43 K N 1.634 122.026 120.400 -0.013 0.000 2.480 43 K HA 0.656 4.976 4.320 -0.000 0.000 0.258 43 K C -1.604 174.977 176.600 -0.033 0.000 0.990 43 K CA -0.864 55.422 56.287 -0.002 0.000 0.857 43 K CB 2.383 34.868 32.500 -0.025 0.000 1.384 43 K HN 0.338 nan 8.250 nan 0.000 0.446 44 D N 1.838 122.171 120.400 -0.112 0.000 2.420 44 D HA 0.081 4.721 4.640 -0.000 0.000 0.255 44 D C 0.587 176.808 176.300 -0.132 0.000 1.185 44 D CA -0.380 53.469 54.000 -0.251 0.000 0.904 44 D CB 1.591 42.112 40.800 -0.466 0.000 1.102 44 D HN 0.705 nan 8.370 nan 0.000 0.534 45 T N 1.322 115.823 114.554 -0.089 0.000 2.867 45 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 45 T C 1.395 176.070 174.700 -0.042 0.000 1.057 45 T CA 0.705 62.779 62.100 -0.043 0.000 1.136 45 T CB 0.050 68.909 68.868 -0.015 0.000 0.874 45 T HN 0.141 nan 8.240 nan 0.000 0.466 46 N N 1.640 120.304 118.700 -0.060 0.000 2.309 46 N HA 0.015 4.755 4.740 -0.000 0.000 0.182 46 N C 1.673 177.156 175.510 -0.046 0.000 1.018 46 N CA 0.914 53.936 53.050 -0.048 0.000 0.876 46 N CB -0.160 38.295 38.487 -0.052 0.000 0.972 46 N HN 0.586 nan 8.380 nan 0.000 0.434 47 K N -0.477 119.885 120.400 -0.064 0.000 2.400 47 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 47 K C 0.682 177.279 176.600 -0.004 0.000 1.033 47 K CA 0.421 56.686 56.287 -0.037 0.000 1.021 47 K CB 0.380 32.847 32.500 -0.055 0.000 0.808 47 K HN 0.158 nan 8.250 nan 0.000 0.505 48 G N 1.730 110.524 108.800 -0.009 0.000 2.176 48 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 48 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 48 G C -0.125 174.805 174.900 0.050 0.000 1.024 48 G CA 0.026 45.135 45.100 0.014 0.000 0.755 48 G HN 0.122 nan 8.290 nan 0.000 0.507 49 V N 0.200 120.144 119.914 0.049 0.000 2.459 49 V HA 0.796 4.915 4.120 -0.000 0.000 0.295 49 V C 0.387 176.524 176.094 0.073 0.000 1.029 49 V CA 0.203 62.572 62.300 0.114 0.000 0.874 49 V CB 1.991 33.868 31.823 0.090 0.000 0.985 49 V HN 0.479 nan 8.190 nan 0.000 0.438 50 T N 5.202 119.826 114.554 0.117 0.000 2.847 50 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 50 T C 0.748 175.510 174.700 0.105 0.000 0.998 50 T CA -0.316 61.828 62.100 0.073 0.000 0.967 50 T CB 0.728 69.624 68.868 0.046 0.000 0.954 50 T HN 0.423 nan 8.240 nan 0.000 0.441 51 I N 4.154 124.754 120.570 0.050 0.000 2.339 51 I HA 0.202 4.372 4.170 -0.000 0.000 0.245 51 I C 0.578 176.721 176.117 0.042 0.000 1.096 51 I CA 0.608 61.944 61.300 0.059 0.000 1.408 51 I CB 0.160 38.170 38.000 0.016 0.000 1.092 51 I HN 0.400 nan 8.210 nan 0.000 0.423 52 L N 1.153 122.332 121.223 -0.073 0.000 2.325 52 L HA 0.338 4.678 4.340 -0.000 0.000 0.279 52 L C 0.530 177.363 176.870 -0.061 0.000 1.054 52 L CA -0.490 54.242 54.840 -0.179 0.000 0.804 52 L CB 1.065 42.985 42.059 -0.231 0.000 1.200 52 L HN 0.125 nan 8.230 nan 0.000 0.436 53 R N 1.541 122.017 120.500 -0.042 0.000 2.421 53 R HA 0.192 4.532 4.340 -0.000 0.000 0.305 53 R C -0.967 175.417 176.300 0.139 0.000 1.039 53 R CA 0.074 56.197 56.100 0.039 0.000 1.003 53 R CB 0.443 30.716 30.300 -0.045 0.000 0.959 53 R HN 0.596 nan 8.270 nan 0.000 0.427 54 T N 7.166 121.778 114.554 0.097 0.000 2.829 54 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 54 T C -2.463 172.135 174.700 -0.169 0.000 0.999 54 T CA -1.513 60.562 62.100 -0.042 0.000 0.983 54 T CB 1.846 70.656 68.868 -0.097 0.000 0.968 54 T HN 0.478 nan 8.240 nan 0.000 0.446 55 P HA 0.130 nan 4.420 nan 0.000 0.265 55 P C -0.060 177.059 177.300 -0.302 0.000 1.193 55 P CA -0.121 62.551 63.100 -0.712 0.000 0.765 55 P CB 0.475 31.681 31.700 -0.823 0.000 0.823 56 K N 1.274 121.582 120.400 -0.154 0.000 2.120 56 K HA 0.076 4.396 4.320 -0.000 0.000 0.245 56 K C 1.420 177.962 176.600 -0.096 0.000 1.024 56 K CA -0.425 55.810 56.287 -0.086 0.000 0.906 56 K CB 0.380 32.870 32.500 -0.017 0.000 1.051 56 K HN 0.042 nan 8.250 nan 0.000 0.491 57 K N 1.424 121.773 120.400 -0.086 0.000 2.362 57 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 57 K C 1.007 177.593 176.600 -0.023 0.000 1.046 57 K CA 1.878 58.108 56.287 -0.096 0.000 0.952 57 K CB -0.580 31.868 32.500 -0.087 0.000 0.753 57 K HN 0.745 nan 8.250 nan 0.000 0.466 58 D N -0.699 119.708 120.400 0.013 0.000 2.348 58 D HA -0.052 4.588 4.640 -0.000 0.000 0.211 58 D C 0.747 177.110 176.300 0.106 0.000 0.998 58 D CA -0.152 53.881 54.000 0.055 0.000 0.873 58 D CB -0.310 40.517 40.800 0.045 0.000 0.925 58 D HN 0.271 nan 8.370 nan 0.000 0.524 59 L N 1.764 123.059 121.223 0.120 0.000 2.410 59 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 59 L C 0.234 177.288 176.870 0.307 0.000 1.152 59 L CA -0.086 54.854 54.840 0.167 0.000 0.855 59 L CB 0.496 42.619 42.059 0.107 0.000 1.129 59 L HN -0.212 nan 8.230 nan 0.000 0.463 60 K N 4.269 124.779 120.400 0.184 0.000 2.202 60 K HA 0.030 4.350 4.320 -0.000 0.000 0.264 60 K C 0.759 177.294 176.600 -0.108 0.000 1.010 60 K CA -0.275 56.100 56.287 0.147 0.000 0.940 60 K CB 0.701 33.256 32.500 0.092 0.000 0.983 60 K HN 0.572 nan 8.250 nan 0.000 0.475 61 F N 2.631 122.233 119.950 -0.579 0.000 2.091 61 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 61 F C 1.917 177.426 175.800 -0.485 0.000 1.103 61 F CA 1.856 59.212 58.000 -1.074 0.000 1.228 61 F CB 0.174 38.641 39.000 -0.889 0.000 0.984 61 F HN 0.598 nan 8.300 nan 0.000 0.477 62 E N 0.210 120.284 120.200 -0.210 0.000 2.153 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 62 E C 1.878 178.337 176.600 -0.235 0.000 0.988 62 E CA 1.391 57.673 56.400 -0.197 0.000 0.811 62 E CB -0.514 29.182 29.700 -0.007 0.000 0.746 62 E HN 0.543 nan 8.360 nan 0.000 0.466 63 D N -0.055 120.252 120.400 -0.155 0.000 2.183 63 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 63 D C 1.704 177.957 176.300 -0.077 0.000 0.969 63 D CA 0.369 54.322 54.000 -0.078 0.000 0.842 63 D CB -0.339 40.465 40.800 0.007 0.000 0.957 63 D HN 0.113 nan 8.370 nan 0.000 0.484 64 F N 2.257 121.998 119.950 -0.348 0.000 2.084 64 F HA -0.115 4.412 4.527 -0.000 0.000 0.296 64 F C 2.188 177.731 175.800 -0.429 0.000 1.111 64 F CA 1.379 59.154 58.000 -0.376 0.000 1.224 64 F CB -0.202 38.452 39.000 -0.577 0.000 0.991 64 F HN -0.232 nan 8.300 nan 0.000 0.471 65 K N 0.065 119.955 120.400 -0.849 0.000 2.103 65 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 65 K C 1.657 177.978 176.600 -0.465 0.000 1.048 65 K CA 1.806 57.613 56.287 -0.800 0.000 0.930 65 K CB -0.281 31.740 32.500 -0.799 0.000 0.716 65 K HN 0.240 nan 8.250 nan 0.000 0.444 66 N N 0.447 118.950 118.700 -0.328 0.000 2.457 66 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 66 N C 0.190 175.595 175.510 -0.176 0.000 1.050 66 N CA 0.676 53.608 53.050 -0.196 0.000 0.906 66 N CB 0.284 38.697 38.487 -0.124 0.000 0.968 66 N HN 0.157 nan 8.380 nan 0.000 0.445 67 R N 0.343 120.720 120.500 -0.204 0.000 2.734 67 R HA 0.144 4.484 4.340 -0.000 0.000 0.242 67 R C -2.357 173.842 176.300 -0.168 0.000 1.617 67 R CA -0.777 55.230 56.100 -0.156 0.000 1.572 67 R CB 0.936 31.198 30.300 -0.064 0.000 1.477 67 R HN -0.055 nan 8.270 nan 0.000 0.707 68 P HA -0.103 nan 4.420 nan 0.000 0.240 68 P C 0.841 178.056 177.300 -0.141 0.000 1.190 68 P CA 0.477 63.343 63.100 -0.390 0.000 0.781 68 P CB 0.428 31.699 31.700 -0.715 0.000 0.931 69 Q N 0.912 120.554 119.800 -0.263 0.000 2.436 69 Q HA -0.020 4.320 4.340 -0.000 0.000 0.209 69 Q C 1.450 177.235 176.000 -0.358 0.000 0.965 69 Q CA 1.293 56.846 55.803 -0.417 0.000 0.910 69 Q CB -1.181 27.090 28.738 -0.778 0.000 0.980 69 Q HN 0.271 nan 8.270 nan 0.000 0.491 70 V N -3.269 116.502 119.914 -0.239 0.000 3.514 70 V HA 0.350 4.470 4.120 -0.000 0.000 0.301 70 V C -0.416 175.286 176.094 -0.652 0.000 1.346 70 V CA -0.574 61.559 62.300 -0.279 0.000 1.156 70 V CB -1.090 30.562 31.823 -0.285 0.000 1.029 70 V HN 0.081 nan 8.190 nan 0.000 0.428 71 Y N 0.072 120.381 120.300 0.014 0.000 2.524 71 Y HA 0.794 5.344 4.550 -0.000 0.000 0.347 71 Y C 1.022 176.939 175.900 0.028 0.000 1.005 71 Y CA -0.176 57.938 58.100 0.022 0.000 1.025 71 Y CB 1.672 40.223 38.460 0.152 0.000 1.275 71 Y HN 0.407 nan 8.280 nan 0.000 0.460 72 G N 1.532 110.400 108.800 0.114 0.000 2.574 72 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.286 72 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.286 72 G C -0.940 173.934 174.900 -0.044 0.000 1.212 72 G CA -0.012 45.093 45.100 0.009 0.000 0.979 72 G HN 0.666 nan 8.290 nan 0.000 0.557 73 L N 1.832 123.064 121.223 0.016 0.000 2.445 73 L HA 0.400 4.740 4.340 -0.000 0.000 0.252 73 L C -2.467 174.546 176.870 0.240 0.000 1.105 73 L CA -1.621 53.282 54.840 0.105 0.000 0.943 73 L CB 2.026 44.117 42.059 0.053 0.000 1.277 73 L HN 0.211 nan 8.230 nan 0.000 0.465 74 P HA 0.109 nan 4.420 nan 0.000 0.287 74 P C -0.226 177.052 177.300 -0.036 0.000 1.307 74 P CA -0.097 63.029 63.100 0.044 0.000 0.777 74 P CB 1.641 33.317 31.700 -0.040 0.000 0.883 75 V N 6.107 125.881 119.914 -0.233 0.000 2.530 75 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 75 V C -0.459 175.385 176.094 -0.417 0.000 1.048 75 V CA -0.315 61.630 62.300 -0.591 0.000 0.997 75 V CB 0.090 31.595 31.823 -0.532 0.000 0.987 75 V HN 0.306 nan 8.190 nan 0.000 0.477 76 L N 7.263 128.249 121.223 -0.395 0.000 2.346 76 L HA 0.619 4.959 4.340 -0.000 0.000 0.276 76 L C -1.082 175.699 176.870 -0.148 0.000 1.006 76 L CA -0.548 54.154 54.840 -0.229 0.000 0.817 76 L CB 1.844 43.834 42.059 -0.116 0.000 1.272 76 L HN 0.689 nan 8.230 nan 0.000 0.421 77 F N 5.426 125.144 119.950 -0.386 0.000 3.228 77 F HA 0.472 4.999 4.527 -0.000 0.000 0.385 77 F C -2.722 172.846 175.800 -0.386 0.000 1.247 77 F CA -2.045 55.706 58.000 -0.415 0.000 1.211 77 F CB 1.251 39.896 39.000 -0.591 0.000 1.719 77 F HN 0.150 nan 8.300 nan 0.000 0.630 78 P HA 0.386 nan 4.420 nan 0.000 0.281 78 P C -2.983 174.249 177.300 -0.113 0.000 1.249 78 P CA -1.954 60.995 63.100 -0.253 0.000 0.810 78 P CB 0.869 32.416 31.700 -0.254 0.000 1.008 79 P HA -0.023 nan 4.420 nan 0.000 0.271 79 P C 0.411 177.709 177.300 -0.003 0.000 1.220 79 P CA 0.574 63.694 63.100 0.035 0.000 0.768 79 P CB 0.234 31.946 31.700 0.020 0.000 0.848 80 N N 2.123 120.859 118.700 0.059 0.000 2.443 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.174 80 N C -0.395 174.930 175.510 -0.307 0.000 0.877 80 N CA 0.433 53.347 53.050 -0.227 0.000 0.929 80 N CB -0.516 37.900 38.487 -0.119 0.000 1.007 80 N HN 0.480 nan 8.380 nan 0.000 0.610 81 R N 0.649 120.996 120.500 -0.254 0.000 2.486 81 R HA 0.651 4.991 4.340 -0.000 0.000 0.286 81 R C -0.309 175.912 176.300 -0.132 0.000 0.999 81 R CA -0.380 55.595 56.100 -0.208 0.000 0.993 81 R CB 0.768 30.956 30.300 -0.187 0.000 1.084 81 R HN 0.385 nan 8.270 nan 0.000 0.487 82 I N 1.640 122.183 120.570 -0.044 0.000 2.382 82 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 82 I C -0.331 175.790 176.117 0.007 0.000 1.002 82 I CA -0.885 60.413 61.300 -0.003 0.000 1.135 82 I CB 1.650 39.730 38.000 0.134 0.000 1.288 82 I HN 0.507 nan 8.210 nan 0.000 0.448 83 D N 6.755 127.134 120.400 -0.035 0.000 2.520 83 D HA -0.107 4.533 4.640 -0.000 0.000 0.243 83 D C 0.423 176.717 176.300 -0.009 0.000 1.160 83 D CA 1.080 55.062 54.000 -0.031 0.000 0.877 83 D CB 0.417 41.189 40.800 -0.047 0.000 1.150 83 D HN 0.522 nan 8.370 nan 0.000 0.494 84 D N 2.999 123.396 120.400 -0.004 0.000 3.059 84 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 84 D C 1.041 177.346 176.300 0.008 0.000 1.169 84 D CA 1.419 55.418 54.000 -0.002 0.000 0.902 84 D CB -1.438 39.352 40.800 -0.017 0.000 1.116 84 D HN 0.803 nan 8.370 nan 0.000 0.417 85 G N -0.654 108.176 108.800 0.050 0.000 2.203 85 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 85 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 85 G C 0.305 175.111 174.900 -0.157 0.000 1.012 85 G CA 1.247 46.388 45.100 0.069 0.000 0.749 85 G HN 0.831 nan 8.290 nan 0.000 0.512 86 T N -0.800 113.683 114.554 -0.118 0.000 2.923 86 T HA 0.765 5.115 4.350 -0.000 0.000 0.311 86 T C -0.908 173.773 174.700 -0.030 0.000 1.183 86 T CA 0.057 62.027 62.100 -0.217 0.000 1.020 86 T CB 1.373 70.141 68.868 -0.166 0.000 1.165 86 T HN 1.468 nan 8.240 nan 0.000 0.482 87 F N 0.400 120.241 119.950 -0.183 0.000 2.741 87 F HA 0.793 5.320 4.527 -0.000 0.000 0.313 87 F C -1.441 174.354 175.800 -0.008 0.000 1.153 87 F CA -1.253 56.673 58.000 -0.124 0.000 0.931 87 F CB 1.269 40.151 39.000 -0.196 0.000 1.335 87 F HN 0.409 nan 8.300 nan 0.000 0.460 88 K N 1.389 121.888 120.400 0.166 0.000 2.259 88 K HA 0.707 5.027 4.320 -0.000 0.000 0.252 88 K C -2.009 174.760 176.600 0.281 0.000 0.936 88 K CA -1.049 55.312 56.287 0.124 0.000 0.810 88 K CB 2.554 35.085 32.500 0.051 0.000 1.143 88 K HN 0.702 nan 8.250 nan 0.000 0.427 89 L N 2.774 124.177 121.223 0.300 0.000 2.401 89 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 89 L C 0.402 177.398 176.870 0.210 0.000 1.004 89 L CA 0.643 55.685 54.840 0.337 0.000 0.881 89 L CB 0.732 43.104 42.059 0.521 0.000 1.219 89 L HN 0.949 nan 8.230 nan 0.000 0.441 90 G N 3.859 112.747 108.800 0.146 0.000 2.677 90 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.321 90 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.321 90 G C 0.634 175.569 174.900 0.058 0.000 1.181 90 G CA 0.638 45.792 45.100 0.091 0.000 0.965 90 G HN 0.525 nan 8.290 nan 0.000 0.548 91 D N 1.326 121.750 120.400 0.040 0.000 2.379 91 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 91 D C 1.087 177.371 176.300 -0.027 0.000 1.065 91 D CA 0.358 54.361 54.000 0.005 0.000 0.848 91 D CB 0.412 41.211 40.800 -0.001 0.000 0.949 91 D HN 0.402 nan 8.370 nan 0.000 0.509 92 K N 0.756 121.144 120.400 -0.020 0.000 2.172 92 K HA 0.269 4.589 4.320 -0.000 0.000 0.276 92 K C -0.689 175.813 176.600 -0.163 0.000 1.013 92 K CA -0.101 56.113 56.287 -0.123 0.000 0.913 92 K CB 1.141 33.559 32.500 -0.137 0.000 1.055 92 K HN -0.254 nan 8.250 nan 0.000 0.461 93 T N 3.583 117.970 114.554 -0.277 0.000 2.779 93 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 93 T C -1.171 173.238 174.700 -0.485 0.000 0.987 93 T CA -0.396 61.535 62.100 -0.282 0.000 0.966 93 T CB 0.265 69.015 68.868 -0.196 0.000 0.933 93 T HN 0.305 nan 8.240 nan 0.000 0.442 94 Y N 2.105 122.048 120.300 -0.596 0.000 2.342 94 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 94 Y C 0.593 176.037 175.900 -0.760 0.000 1.067 94 Y CA -0.700 56.974 58.100 -0.711 0.000 1.128 94 Y CB 1.315 39.034 38.460 -1.236 0.000 1.200 94 Y HN 0.364 nan 8.280 nan 0.000 0.464 95 K N 4.054 124.205 120.400 -0.415 0.000 2.601 95 K HA 0.473 4.793 4.320 -0.000 0.000 0.249 95 K C -2.133 174.429 176.600 -0.063 0.000 0.966 95 K CA -0.482 55.615 56.287 -0.316 0.000 0.827 95 K CB 0.805 33.232 32.500 -0.121 0.000 1.178 95 K HN 0.432 nan 8.250 nan 0.000 0.437 96 F N 2.976 122.870 119.950 -0.093 0.000 2.507 96 F HA 0.501 5.028 4.527 -0.000 0.000 0.327 96 F C -1.925 173.722 175.800 -0.256 0.000 1.068 96 F CA -2.953 54.860 58.000 -0.312 0.000 0.965 96 F CB 0.686 39.311 39.000 -0.625 0.000 1.192 96 F HN 0.370 nan 8.300 nan 0.000 0.476 97 P HA 0.146 nan 4.420 nan 0.000 0.271 97 P C -0.351 177.018 177.300 0.115 0.000 1.218 97 P CA -0.238 62.827 63.100 -0.058 0.000 0.780 97 P CB 0.502 32.108 31.700 -0.158 0.000 0.901 98 I N 3.721 124.345 120.570 0.091 0.000 2.452 98 I HA 0.012 4.181 4.170 -0.000 0.000 0.287 98 I C 1.274 177.432 176.117 0.069 0.000 1.079 98 I CA 0.396 61.757 61.300 0.103 0.000 1.387 98 I CB -0.011 38.017 38.000 0.047 0.000 1.404 98 I HN 0.491 nan 8.210 nan 0.000 0.522 99 N N 4.819 123.543 118.700 0.041 0.000 2.177 99 N HA 0.013 4.753 4.740 -0.000 0.000 0.218 99 N C 0.089 175.535 175.510 -0.107 0.000 1.182 99 N CA -0.111 52.909 53.050 -0.050 0.000 0.882 99 N CB 0.588 39.013 38.487 -0.104 0.000 1.052 99 N HN 0.656 nan 8.380 nan 0.000 0.519 100 E N 0.280 120.424 120.200 -0.093 0.000 2.331 100 E HA 0.510 4.860 4.350 -0.000 0.000 0.243 100 E C -0.140 176.428 176.600 -0.054 0.000 0.925 100 E CA -0.431 55.910 56.400 -0.098 0.000 0.760 100 E CB 1.167 30.781 29.700 -0.144 0.000 1.254 100 E HN 0.194 nan 8.360 nan 0.000 0.419 101 A N 4.880 127.677 122.820 -0.038 0.000 1.872 101 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 101 A C 1.928 179.501 177.584 -0.018 0.000 1.187 101 A CA 1.566 53.591 52.037 -0.020 0.000 0.614 101 A CB -0.228 18.765 19.000 -0.013 0.000 0.826 101 A HN 0.651 nan 8.150 nan 0.000 0.442 102 K N -0.879 119.509 120.400 -0.020 0.000 2.097 102 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 102 K C 0.907 177.497 176.600 -0.017 0.000 1.050 102 K CA 1.677 57.956 56.287 -0.014 0.000 0.938 102 K CB -0.230 32.265 32.500 -0.009 0.000 0.718 102 K HN 0.271 nan 8.250 nan 0.000 0.442 103 N N 0.885 119.568 118.700 -0.028 0.000 2.280 103 N HA -0.031 4.709 4.740 -0.000 0.000 0.192 103 N C -0.618 174.875 175.510 -0.030 0.000 1.109 103 N CA 0.235 53.266 53.050 -0.031 0.000 0.855 103 N CB 0.043 38.503 38.487 -0.046 0.000 0.974 103 N HN 0.312 nan 8.380 nan 0.000 0.482 104 N N 1.387 120.073 118.700 -0.024 0.000 2.696 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 104 N C -1.486 174.018 175.510 -0.010 0.000 1.031 104 N CA 0.434 53.477 53.050 -0.013 0.000 0.730 104 N CB -0.926 37.556 38.487 -0.008 0.000 0.894 104 N HN 0.212 nan 8.380 nan 0.000 0.544 105 N N 0.176 118.865 118.700 -0.018 0.000 2.380 105 N HA 0.305 5.045 4.740 -0.000 0.000 0.290 105 N C -1.234 174.298 175.510 0.037 0.000 1.236 105 N CA -0.419 52.626 53.050 -0.008 0.000 0.780 105 N CB 0.576 39.021 38.487 -0.069 0.000 1.438 105 N HN 0.213 nan 8.380 nan 0.000 0.491 106 Y N 0.775 121.060 120.300 -0.024 0.000 2.308 106 Y HA 0.596 5.146 4.550 -0.000 0.000 0.329 106 Y C -0.429 175.411 175.900 -0.100 0.000 1.111 106 Y CA -0.376 57.718 58.100 -0.010 0.000 1.179 106 Y CB 0.639 39.188 38.460 0.148 0.000 1.201 106 Y HN 0.427 nan 8.280 nan 0.000 0.483 107 I N 5.943 126.034 120.570 -0.800 0.000 2.582 107 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 107 I C -0.515 175.176 176.117 -0.711 0.000 1.066 107 I CA -0.379 60.499 61.300 -0.703 0.000 1.053 107 I CB 1.078 38.664 38.000 -0.689 0.000 1.241 107 I HN 0.943 nan 8.210 nan 0.000 0.421 108 H N 3.347 122.198 119.070 -0.365 0.000 4.723 108 H HA -0.177 4.379 4.556 -0.000 0.000 0.103 108 H C 0.614 175.760 175.328 -0.302 0.000 0.619 108 H CA 1.103 56.980 56.048 -0.285 0.000 1.203 108 H CB -1.668 27.944 29.762 -0.250 0.000 0.604 108 H HN 1.246 nan 8.280 nan 0.000 0.623 109 G N -0.149 108.508 108.800 -0.239 0.000 2.728 109 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.294 109 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.294 109 G C 0.501 175.328 174.900 -0.122 0.000 1.342 109 G CA 0.629 45.624 45.100 -0.175 0.000 0.866 109 G HN 0.716 nan 8.290 nan 0.000 0.534 110 F N -1.482 118.425 119.950 -0.071 0.000 2.724 110 F HA 0.392 4.919 4.527 -0.000 0.000 0.306 110 F C 2.286 178.006 175.800 -0.133 0.000 1.100 110 F CA 0.604 58.564 58.000 -0.067 0.000 1.255 110 F CB -0.532 38.473 39.000 0.007 0.000 1.072 110 F HN 0.606 nan 8.300 nan 0.000 0.589 111 I N 0.952 121.142 120.570 -0.634 0.000 2.454 111 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 111 I C 2.271 178.327 176.117 -0.102 0.000 1.156 111 I CA 1.683 62.673 61.300 -0.518 0.000 1.433 111 I CB -0.713 36.833 38.000 -0.756 0.000 1.082 111 I HN 0.244 nan 8.210 nan 0.000 0.432 112 K N 1.621 121.924 120.400 -0.161 0.000 2.280 112 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 112 K C 0.910 177.435 176.600 -0.124 0.000 1.047 112 K CA 2.040 58.239 56.287 -0.147 0.000 0.942 112 K CB -0.634 31.742 32.500 -0.207 0.000 0.739 112 K HN 0.464 nan 8.250 nan 0.000 0.457 113 N N 0.108 118.769 118.700 -0.064 0.000 2.254 113 N HA 0.053 4.793 4.740 -0.000 0.000 0.190 113 N C -0.572 174.969 175.510 0.051 0.000 1.107 113 N CA -0.173 52.836 53.050 -0.067 0.000 0.869 113 N CB 0.954 39.420 38.487 -0.035 0.000 0.983 113 N HN 0.028 nan 8.380 nan 0.000 0.487 114 S N 0.308 116.103 115.700 0.159 0.000 2.687 114 S HA 0.326 4.796 4.470 -0.000 0.000 0.283 114 S C -0.056 174.810 174.600 0.444 0.000 1.170 114 S CA -0.782 57.586 58.200 0.280 0.000 1.008 114 S CB 1.410 64.760 63.200 0.250 0.000 1.026 114 S HN 0.026 nan 8.310 nan 0.000 0.541 115 K N 0.908 121.582 120.400 0.457 0.000 2.339 115 K HA 0.195 4.515 4.320 -0.000 0.000 0.286 115 K C -1.247 175.725 176.600 0.619 0.000 1.050 115 K CA 0.082 56.664 56.287 0.491 0.000 0.956 115 K CB 0.497 33.206 32.500 0.348 0.000 0.990 115 K HN 0.439 nan 8.250 nan 0.000 0.475 116 W N 0.776 122.268 121.300 0.319 0.000 2.578 116 W HA 0.293 4.953 4.660 -0.000 0.000 0.353 116 W C 0.134 176.801 176.519 0.246 0.000 1.088 116 W CA -0.522 57.026 57.345 0.338 0.000 1.235 116 W CB 1.380 31.021 29.460 0.301 0.000 1.362 116 W HN 0.310 nan 8.180 nan 0.000 0.592 117 T N 1.531 116.344 114.554 0.432 0.000 2.859 117 T HA 0.389 4.739 4.350 -0.000 0.000 0.281 117 T C -0.545 174.346 174.700 0.318 0.000 1.005 117 T CA -0.636 61.642 62.100 0.298 0.000 1.025 117 T CB 1.103 70.090 68.868 0.199 0.000 0.977 117 T HN 0.077 nan 8.240 nan 0.000 0.458 118 V N 3.609 123.673 119.914 0.251 0.000 2.479 118 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 118 V C 1.052 177.279 176.094 0.223 0.000 1.031 118 V CA 0.240 62.674 62.300 0.223 0.000 1.038 118 V CB 0.434 32.351 31.823 0.157 0.000 0.981 118 V HN 0.946 nan 8.190 nan 0.000 0.478 119 H N 4.201 123.350 119.070 0.132 0.000 2.506 119 H HA 0.370 4.926 4.556 -0.000 0.000 0.289 119 H C 0.736 176.108 175.328 0.073 0.000 1.009 119 H CA 0.925 57.036 56.048 0.105 0.000 1.303 119 H CB 0.514 30.352 29.762 0.127 0.000 1.453 119 H HN 0.580 nan 8.280 nan 0.000 0.526 120 K N 0.079 120.508 120.400 0.048 0.000 2.542 120 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 120 K C -1.752 174.850 176.600 0.002 0.000 0.932 120 K CA -0.815 55.456 56.287 -0.028 0.000 0.820 120 K CB 1.508 34.004 32.500 -0.006 0.000 1.345 120 K HN 0.043 nan 8.250 nan 0.000 0.432 121 K N 3.246 123.638 120.400 -0.013 0.000 2.615 121 K HA 0.299 4.619 4.320 -0.000 0.000 0.249 121 K C -1.636 174.962 176.600 -0.004 0.000 0.977 121 K CA -0.825 55.450 56.287 -0.020 0.000 0.833 121 K CB 2.251 34.751 32.500 0.001 0.000 1.208 121 K HN 0.489 nan 8.250 nan 0.000 0.443 122 K N 4.006 124.404 120.400 -0.003 0.000 2.550 122 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 122 K C -1.168 175.449 176.600 0.028 0.000 0.943 122 K CA -0.757 55.539 56.287 0.015 0.000 0.806 122 K CB 1.370 33.876 32.500 0.010 0.000 1.289 122 K HN 0.685 nan 8.250 nan 0.000 0.435 123 I N 0.322 120.918 120.570 0.043 0.000 2.359 123 I HA 0.654 4.824 4.170 -0.000 0.000 0.294 123 I C -1.103 175.037 176.117 0.040 0.000 0.987 123 I CA -0.316 61.014 61.300 0.050 0.000 1.225 123 I CB 1.628 39.671 38.000 0.071 0.000 1.366 123 I HN 0.596 nan 8.210 nan 0.000 0.466 124 D N 4.000 124.421 120.400 0.035 0.000 2.931 124 D HA 0.299 4.939 4.640 -0.000 0.000 0.215 124 D C -0.297 176.019 176.300 0.026 0.000 1.297 124 D CA 0.027 54.044 54.000 0.029 0.000 0.892 124 D CB 1.731 42.545 40.800 0.024 0.000 1.642 124 D HN 0.888 nan 8.370 nan 0.000 0.560 125 Q N 1.260 121.074 119.800 0.024 0.000 1.795 125 Q HA -0.234 4.106 4.340 -0.000 0.000 0.404 125 Q C -0.468 175.548 176.000 0.027 0.000 0.847 125 Q CA 2.101 57.917 55.803 0.023 0.000 0.799 125 Q CB -0.689 28.060 28.738 0.018 0.000 3.822 125 Q HN 0.631 nan 8.270 nan 0.000 0.742 126 D N 1.550 121.965 120.400 0.024 0.000 2.722 126 D HA 0.203 4.843 4.640 -0.000 0.000 0.239 126 D C -0.639 175.676 176.300 0.025 0.000 1.249 126 D CA 0.334 54.349 54.000 0.026 0.000 0.830 126 D CB 0.215 41.030 40.800 0.024 0.000 1.025 126 D HN 0.112 nan 8.370 nan 0.000 0.486 127 K N 0.145 120.562 120.400 0.029 0.000 2.385 127 K HA 0.749 5.069 4.320 -0.000 0.000 0.248 127 K C -0.829 175.798 176.600 0.046 0.000 0.955 127 K CA -0.938 55.370 56.287 0.035 0.000 0.816 127 K CB 2.796 35.316 32.500 0.033 0.000 1.250 127 K HN -0.120 nan 8.250 nan 0.000 0.434 128 A N 2.127 124.991 122.820 0.072 0.000 2.303 128 A HA 0.571 4.891 4.320 -0.000 0.000 0.320 128 A C -1.420 176.219 177.584 0.093 0.000 1.192 128 A CA -0.621 51.474 52.037 0.097 0.000 0.821 128 A CB 0.565 19.662 19.000 0.163 0.000 1.188 128 A HN 0.549 nan 8.150 nan 0.000 0.492 129 L N 3.674 124.904 121.223 0.012 0.000 2.333 129 L HA 0.756 5.096 4.340 -0.000 0.000 0.280 129 L C -1.132 175.651 176.870 -0.144 0.000 1.004 129 L CA -0.261 54.562 54.840 -0.028 0.000 0.820 129 L CB 1.881 43.944 42.059 0.007 0.000 1.247 129 L HN 0.416 nan 8.230 nan 0.000 0.416 130 V N 4.549 124.315 119.914 -0.247 0.000 2.638 130 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 130 V C -0.681 175.400 176.094 -0.021 0.000 1.052 130 V CA -0.667 61.477 62.300 -0.259 0.000 0.885 130 V CB 1.891 33.310 31.823 -0.673 0.000 0.999 130 V HN 0.773 nan 8.190 nan 0.000 0.424 131 E N 2.885 123.131 120.200 0.077 0.000 2.248 131 E HA 0.712 5.062 4.350 -0.000 0.000 0.267 131 E C -1.243 175.514 176.600 0.261 0.000 0.877 131 E CA -0.741 55.769 56.400 0.184 0.000 0.759 131 E CB 2.929 32.770 29.700 0.235 0.000 1.182 131 E HN 0.588 nan 8.360 nan 0.000 0.418 132 V N -0.507 119.599 119.914 0.320 0.000 2.769 132 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 132 V C -0.170 176.275 176.094 0.585 0.000 1.061 132 V CA -0.891 61.673 62.300 0.441 0.000 0.931 132 V CB 1.423 33.508 31.823 0.437 0.000 1.010 132 V HN 0.491 nan 8.190 nan 0.000 0.433 133 V N 0.894 121.135 119.914 0.544 0.000 2.914 133 V HA 0.822 4.942 4.120 -0.000 0.000 0.314 133 V C -1.051 175.132 176.094 0.148 0.000 1.084 133 V CA -0.703 61.811 62.300 0.357 0.000 0.963 133 V CB 1.874 33.745 31.823 0.079 0.000 1.025 133 V HN 1.089 nan 8.190 nan 0.000 0.432 134 F N 2.327 122.004 119.950 -0.455 0.000 2.477 134 F HA 0.651 5.178 4.527 -0.000 0.000 0.335 134 F C -0.538 175.110 175.800 -0.253 0.000 1.130 134 F CA -0.503 57.080 58.000 -0.696 0.000 0.948 134 F CB 1.546 39.591 39.000 -1.592 0.000 1.154 134 F HN 0.659 nan 8.300 nan 0.000 0.439 135 D N 6.782 126.720 120.400 -0.770 0.000 2.373 135 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 135 D C -1.073 174.763 176.300 -0.774 0.000 1.091 135 D CA 0.066 53.741 54.000 -0.543 0.000 0.840 135 D CB 1.392 41.994 40.800 -0.331 0.000 1.060 135 D HN 0.357 nan 8.370 nan 0.000 0.502 136 F N 3.037 122.526 119.950 -0.768 0.000 2.371 136 F HA 0.230 4.757 4.527 -0.000 0.000 0.363 136 F C 0.431 176.035 175.800 -0.326 0.000 1.122 136 F CA -0.519 57.105 58.000 -0.625 0.000 1.129 136 F CB 0.767 39.089 39.000 -1.131 0.000 1.173 136 F HN 0.115 nan 8.300 nan 0.000 0.489 137 T N 1.558 115.750 114.554 -0.603 0.000 2.940 137 T HA 0.361 4.711 4.350 -0.000 0.000 0.288 137 T C 0.946 175.205 174.700 -0.736 0.000 1.045 137 T CA -0.876 60.926 62.100 -0.496 0.000 1.018 137 T CB 1.753 70.402 68.868 -0.365 0.000 1.151 137 T HN 0.603 nan 8.240 nan 0.000 0.529 138 K N 0.086 119.989 120.400 -0.828 0.000 2.360 138 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 138 K C 1.822 177.995 176.600 -0.713 0.000 1.046 138 K CA 1.353 56.867 56.287 -1.289 0.000 0.940 138 K CB -0.021 31.931 32.500 -0.913 0.000 0.748 138 K HN 0.659 nan 8.250 nan 0.000 0.465 139 E N 0.512 120.431 120.200 -0.468 0.000 2.435 139 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 139 E C 0.344 176.799 176.600 -0.243 0.000 1.029 139 E CA -0.212 56.014 56.400 -0.290 0.000 0.865 139 E CB 0.136 29.704 29.700 -0.220 0.000 0.833 139 E HN 0.216 nan 8.360 nan 0.000 0.510 140 N N 1.697 120.199 118.700 -0.330 0.000 2.492 140 N HA -0.077 4.663 4.740 -0.000 0.000 0.260 140 N C 0.748 176.200 175.510 -0.097 0.000 1.215 140 N CA 0.272 53.185 53.050 -0.229 0.000 0.923 140 N CB 0.933 39.177 38.487 -0.405 0.000 1.092 140 N HN 0.002 nan 8.380 nan 0.000 0.448 141 E N 2.520 122.705 120.200 -0.026 0.000 2.265 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 141 E C 1.037 177.699 176.600 0.104 0.000 0.996 141 E CA 0.714 57.129 56.400 0.025 0.000 0.832 141 E CB -0.090 29.631 29.700 0.034 0.000 0.756 141 E HN 0.663 nan 8.360 nan 0.000 0.491 142 A N -0.221 122.676 122.820 0.127 0.000 2.218 142 A HA -0.070 4.250 4.320 -0.000 0.000 0.209 142 A C 1.829 179.713 177.584 0.500 0.000 1.168 142 A CA 0.054 52.264 52.037 0.289 0.000 0.804 142 A CB -0.426 18.525 19.000 -0.082 0.000 0.834 142 A HN 0.259 nan 8.150 nan 0.000 0.482 143 Y N 2.042 122.452 120.300 0.183 0.000 2.224 143 Y HA -0.291 4.259 4.550 -0.000 0.000 0.289 143 Y C 2.310 178.285 175.900 0.125 0.000 1.146 143 Y CA 2.273 60.467 58.100 0.157 0.000 1.182 143 Y CB -0.088 38.251 38.460 -0.202 0.000 0.983 143 Y HN 0.477 nan 8.280 nan 0.000 0.524 144 K N -1.465 118.966 120.400 0.052 0.000 2.209 144 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 144 K C 1.130 177.586 176.600 -0.240 0.000 1.048 144 K CA 1.970 58.151 56.287 -0.177 0.000 0.940 144 K CB -0.779 31.521 32.500 -0.334 0.000 0.729 144 K HN 0.388 nan 8.250 nan 0.000 0.451 145 Y N -0.523 119.868 120.300 0.151 0.000 2.503 145 Y HA 0.200 4.750 4.550 -0.000 0.000 0.278 145 Y C 0.204 176.379 175.900 0.457 0.000 1.111 145 Y CA -0.241 58.012 58.100 0.254 0.000 1.270 145 Y CB 0.432 39.047 38.460 0.258 0.000 1.063 145 Y HN 0.060 nan 8.280 nan 0.000 0.548 146 F N -0.067 120.078 119.950 0.326 0.000 3.050 146 F HA 0.386 4.912 4.527 -0.000 0.000 0.382 146 F C -0.321 175.569 175.800 0.149 0.000 1.246 146 F CA -0.995 57.252 58.000 0.412 0.000 1.217 146 F CB 0.674 39.927 39.000 0.422 0.000 1.795 146 F HN -0.382 nan 8.300 nan 0.000 0.622 147 S N 4.250 119.644 115.700 -0.511 0.000 3.983 147 S HA 0.242 4.712 4.470 -0.000 0.000 0.194 147 S C -0.581 173.460 174.600 -0.931 0.000 1.464 147 S CA -0.099 57.398 58.200 -1.172 0.000 1.021 147 S CB -0.758 61.939 63.200 -0.838 0.000 1.424 147 S HN 0.411 nan 8.310 nan 0.000 0.473 148 H N 1.459 120.434 119.070 -0.159 0.000 2.906 148 H HA 0.234 4.790 4.556 -0.000 0.000 0.324 148 H C -0.245 175.468 175.328 0.641 0.000 0.973 148 H CA -0.528 55.632 56.048 0.188 0.000 1.321 148 H CB 0.859 30.639 29.762 0.030 0.000 1.535 148 H HN 0.417 nan 8.280 nan 0.000 0.518 149 E N 2.973 123.569 120.200 0.659 0.000 2.413 149 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 149 E C -0.417 176.518 176.600 0.557 0.000 1.015 149 E CA 0.365 57.071 56.400 0.509 0.000 0.916 149 E CB 0.736 30.573 29.700 0.229 0.000 0.947 149 E HN 0.375 nan 8.360 nan 0.000 0.440 150 F N -0.783 119.442 119.950 0.458 0.000 2.713 150 F HA 0.393 4.920 4.527 -0.000 0.000 0.311 150 F C -1.309 174.627 175.800 0.225 0.000 1.141 150 F CA -1.179 57.003 58.000 0.303 0.000 0.939 150 F CB 1.422 40.606 39.000 0.307 0.000 1.325 150 F HN 0.268 nan 8.300 nan 0.000 0.453 151 Q N 1.879 121.919 119.800 0.400 0.000 2.321 151 Q HA 0.515 4.855 4.340 -0.000 0.000 0.270 151 Q C -2.251 173.923 176.000 0.290 0.000 1.032 151 Q CA -0.629 55.333 55.803 0.265 0.000 0.784 151 Q CB 2.056 30.847 28.738 0.088 0.000 1.264 151 Q HN 0.759 nan 8.270 nan 0.000 0.448 152 F N 2.348 122.431 119.950 0.222 0.000 2.397 152 F HA 0.494 5.021 4.527 -0.000 0.000 0.331 152 F C -0.010 175.908 175.800 0.198 0.000 1.090 152 F CA -0.233 57.867 58.000 0.167 0.000 1.065 152 F CB 1.519 40.599 39.000 0.134 0.000 1.184 152 F HN 0.361 nan 8.300 nan 0.000 0.499 153 K N 4.971 125.628 120.400 0.429 0.000 2.482 153 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 153 K C -1.991 174.861 176.600 0.420 0.000 0.936 153 K CA -0.591 55.932 56.287 0.394 0.000 0.791 153 K CB 1.348 33.924 32.500 0.126 0.000 1.213 153 K HN 0.632 nan 8.250 nan 0.000 0.428 154 L N 2.658 124.125 121.223 0.406 0.000 2.305 154 L HA 0.389 4.728 4.340 -0.000 0.000 0.284 154 L C -0.270 176.595 176.870 -0.008 0.000 1.013 154 L CA -0.830 54.090 54.840 0.133 0.000 0.819 154 L CB 1.812 43.926 42.059 0.091 0.000 1.227 154 L HN 0.524 nan 8.230 nan 0.000 0.417 155 S N 2.857 118.462 115.700 -0.158 0.000 2.498 155 S HA 0.553 5.023 4.470 -0.000 0.000 0.324 155 S C -1.083 173.371 174.600 -0.244 0.000 1.071 155 S CA -0.343 57.794 58.200 -0.105 0.000 1.113 155 S CB 0.249 63.437 63.200 -0.021 0.000 0.976 155 S HN 0.336 nan 8.310 nan 0.000 0.462 156 Y N 2.783 123.113 120.300 0.050 0.000 2.331 156 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 156 Y C 0.415 176.353 175.900 0.062 0.000 0.992 156 Y CA -0.742 57.403 58.100 0.075 0.000 1.121 156 Y CB 1.311 39.848 38.460 0.128 0.000 1.184 156 Y HN 0.631 nan 8.280 nan 0.000 0.469 157 E N 4.316 124.656 120.200 0.234 0.000 2.191 157 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 157 E C -2.027 174.671 176.600 0.164 0.000 0.881 157 E CA -0.913 55.583 56.400 0.160 0.000 0.757 157 E CB 1.352 31.099 29.700 0.077 0.000 1.147 157 E HN 0.583 nan 8.360 nan 0.000 0.414 158 L N 3.862 125.195 121.223 0.183 0.000 2.317 158 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 158 L C -0.746 176.138 176.870 0.023 0.000 1.024 158 L CA 0.076 54.956 54.840 0.067 0.000 0.810 158 L CB 1.556 43.661 42.059 0.076 0.000 1.240 158 L HN 0.720 nan 8.230 nan 0.000 0.427 159 S N 0.678 116.357 115.700 -0.035 0.000 2.727 159 S HA 0.311 4.781 4.470 -0.000 0.000 0.278 159 S C 0.682 175.312 174.600 0.050 0.000 1.186 159 S CA 0.008 58.211 58.200 0.006 0.000 0.836 159 S CB 0.656 63.855 63.200 -0.003 0.000 1.186 159 S HN 0.744 nan 8.310 nan 0.000 0.499 160 S N 0.548 116.298 115.700 0.083 0.000 2.440 160 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 160 S C 1.106 175.791 174.600 0.142 0.000 1.010 160 S CA 1.126 59.415 58.200 0.148 0.000 0.972 160 S CB -0.802 62.444 63.200 0.077 0.000 0.774 160 S HN 0.698 nan 8.310 nan 0.000 0.501 161 K N 1.508 121.911 120.400 0.004 0.000 2.525 161 K HA 0.340 4.660 4.320 -0.000 0.000 0.192 161 K C 1.276 177.768 176.600 -0.179 0.000 1.029 161 K CA 0.256 56.488 56.287 -0.092 0.000 1.029 161 K CB -0.324 32.097 32.500 -0.131 0.000 0.814 161 K HN 0.583 nan 8.250 nan 0.000 0.503 162 G N 1.415 109.976 108.800 -0.398 0.000 2.482 162 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 162 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 162 G C -1.562 173.048 174.900 -0.484 0.000 1.271 162 G CA -0.699 43.873 45.100 -0.880 0.000 0.944 162 G HN 0.104 nan 8.290 nan 0.000 0.568 163 L N 0.748 121.796 121.223 -0.292 0.000 2.307 163 L HA 0.816 5.156 4.340 -0.000 0.000 0.284 163 L C 0.212 177.116 176.870 0.056 0.000 1.023 163 L CA -0.568 54.226 54.840 -0.076 0.000 0.810 163 L CB 1.443 43.467 42.059 -0.057 0.000 1.231 163 L HN 0.780 nan 8.230 nan 0.000 0.423 164 K N 4.388 124.847 120.400 0.099 0.000 2.274 164 K HA 0.392 4.712 4.320 -0.000 0.000 0.262 164 K C -1.190 175.469 176.600 0.099 0.000 0.961 164 K CA -0.580 55.762 56.287 0.092 0.000 0.833 164 K CB 1.147 33.676 32.500 0.047 0.000 1.102 164 K HN 0.763 nan 8.250 nan 0.000 0.436 165 Q N 3.194 123.019 119.800 0.041 0.000 2.341 165 Q HA 0.256 4.596 4.340 -0.000 0.000 0.268 165 Q C -1.431 174.508 176.000 -0.102 0.000 1.013 165 Q CA -0.537 55.179 55.803 -0.146 0.000 0.798 165 Q CB 1.673 30.369 28.738 -0.069 0.000 1.253 165 Q HN 0.555 nan 8.270 nan 0.000 0.457 166 T N 3.479 117.945 114.554 -0.147 0.000 2.756 166 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 166 T C -0.600 174.082 174.700 -0.029 0.000 0.985 166 T CA -0.313 61.744 62.100 -0.072 0.000 0.955 166 T CB 1.226 70.050 68.868 -0.073 0.000 0.930 166 T HN 0.448 nan 8.240 nan 0.000 0.451 167 T N 3.390 117.990 114.554 0.077 0.000 2.795 167 T HA 0.646 4.996 4.350 -0.000 0.000 0.282 167 T C 0.037 174.815 174.700 0.129 0.000 0.980 167 T CA -0.769 61.486 62.100 0.260 0.000 1.012 167 T CB 0.928 70.163 68.868 0.612 0.000 0.936 167 T HN 0.678 nan 8.240 nan 0.000 0.457 168 S N 1.498 117.269 115.700 0.118 0.000 2.564 168 S HA 0.827 5.297 4.470 -0.000 0.000 0.274 168 S C -1.130 173.341 174.600 -0.215 0.000 1.124 168 S CA -0.865 57.324 58.200 -0.019 0.000 0.869 168 S CB 1.974 65.130 63.200 -0.073 0.000 1.105 168 S HN 0.670 nan 8.310 nan 0.000 0.472 169 V N 1.516 121.265 119.914 -0.275 0.000 2.888 169 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 169 V C -1.384 174.587 176.094 -0.206 0.000 1.114 169 V CA -0.505 61.475 62.300 -0.533 0.000 0.940 169 V CB 1.883 32.929 31.823 -1.295 0.000 1.021 169 V HN 1.221 nan 8.190 nan 0.000 0.426 170 V N 5.716 125.571 119.914 -0.099 0.000 2.540 170 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 170 V C -0.453 175.689 176.094 0.081 0.000 1.035 170 V CA -0.681 61.616 62.300 -0.004 0.000 0.873 170 V CB 2.013 33.846 31.823 0.018 0.000 0.992 170 V HN 1.062 nan 8.190 nan 0.000 0.428 171 N N 5.614 124.360 118.700 0.076 0.000 2.405 171 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 171 N C 0.209 175.815 175.510 0.159 0.000 1.152 171 N CA 0.098 53.236 53.050 0.147 0.000 0.948 171 N CB 0.646 39.184 38.487 0.086 0.000 1.111 171 N HN 0.736 nan 8.380 nan 0.000 0.485 172 L N 1.551 122.906 121.223 0.220 0.000 2.700 172 L HA 0.179 4.519 4.340 -0.000 0.000 0.234 172 L C 0.901 177.879 176.870 0.179 0.000 1.156 172 L CA -0.268 54.673 54.840 0.168 0.000 0.946 172 L CB -0.460 41.691 42.059 0.152 0.000 1.216 172 L HN 0.504 nan 8.230 nan 0.000 0.493 173 S N -2.157 113.680 115.700 0.227 0.000 2.730 173 S HA 0.291 4.761 4.470 -0.000 0.000 0.284 173 S C 0.908 175.611 174.600 0.170 0.000 1.153 173 S CA -0.505 57.835 58.200 0.234 0.000 0.995 173 S CB 1.798 65.219 63.200 0.369 0.000 1.058 173 S HN 0.043 nan 8.310 nan 0.000 0.552 174 S N 0.378 116.164 115.700 0.144 0.000 2.575 174 S HA 0.241 4.711 4.470 -0.000 0.000 0.215 174 S C 0.034 174.700 174.600 0.109 0.000 0.966 174 S CA -0.169 58.092 58.200 0.101 0.000 0.911 174 S CB -0.366 62.876 63.200 0.070 0.000 0.780 174 S HN 0.710 nan 8.310 nan 0.000 0.514 175 E N 0.642 120.943 120.200 0.168 0.000 2.359 175 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 175 E C -0.645 176.062 176.600 0.178 0.000 0.920 175 E CA -0.773 55.736 56.400 0.182 0.000 0.788 175 E CB 1.466 31.307 29.700 0.235 0.000 1.279 175 E HN 0.164 nan 8.360 nan 0.000 0.438 179 L N 0.863 121.982 121.223 -0.174 0.000 2.476 179 L HA 0.834 5.174 4.340 -0.000 0.000 0.269 179 L C -1.260 175.489 176.870 -0.201 0.000 0.965 179 L CA 0.017 54.781 54.840 -0.126 0.000 0.845 179 L CB 2.120 44.011 42.059 -0.279 0.000 1.259 179 L HN 0.470 nan 8.230 nan 0.000 0.403 180 S N 3.840 119.485 115.700 -0.093 0.000 2.603 180 S HA 0.884 5.354 4.470 -0.000 0.000 0.274 180 S C -1.671 172.875 174.600 -0.089 0.000 1.168 180 S CA -0.397 57.711 58.200 -0.154 0.000 0.963 180 S CB 1.317 64.447 63.200 -0.117 0.000 1.078 180 S HN 0.451 nan 8.310 nan 0.000 0.477 181 V N 3.311 123.093 119.914 -0.220 0.000 2.876 181 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 181 V C 0.728 176.825 176.094 0.004 0.000 1.085 181 V CA 0.014 62.225 62.300 -0.147 0.000 0.945 181 V CB 1.797 33.337 31.823 -0.471 0.000 1.017 181 V HN 1.127 nan 8.190 nan 0.000 0.428 182 G N 1.414 110.234 108.800 0.033 0.000 2.554 182 G HA2 0.655 4.615 3.960 -0.000 0.000 0.306 182 G HA3 0.655 4.615 3.960 -0.000 0.000 0.306 182 G C -2.515 172.356 174.900 -0.049 0.000 1.320 182 G CA -0.439 44.751 45.100 0.151 0.000 0.800 182 G HN 0.389 nan 8.290 nan 0.000 0.481 183 Y N -0.878 119.483 120.300 0.102 0.000 2.492 183 Y HA 0.473 5.023 4.550 -0.000 0.000 0.346 183 Y C 0.070 176.024 175.900 0.090 0.000 0.997 183 Y CA -0.780 57.380 58.100 0.099 0.000 1.025 183 Y CB 2.573 41.116 38.460 0.138 0.000 1.263 183 Y HN 0.583 nan 8.280 nan 0.000 0.454 184 H N 2.005 121.151 119.070 0.127 0.000 2.579 184 H HA 0.317 4.873 4.556 -0.000 0.000 0.289 184 H C -0.512 174.899 175.328 0.138 0.000 1.270 184 H CA -0.153 55.930 56.048 0.059 0.000 1.060 184 H CB -0.070 29.600 29.762 -0.152 0.000 1.554 184 H HN 0.560 nan 8.280 nan 0.000 0.515 185 S N 0.874 116.746 115.700 0.286 0.000 2.546 185 S HA 0.271 4.741 4.470 -0.000 0.000 0.290 185 S C 0.415 175.055 174.600 0.067 0.000 1.290 185 S CA -0.095 58.172 58.200 0.110 0.000 1.069 185 S CB 0.754 63.995 63.200 0.069 0.000 0.846 185 S HN 0.576 nan 8.310 nan 0.000 0.495 186 A N 3.702 126.438 122.820 -0.139 0.000 2.291 186 A HA 0.709 5.029 4.320 -0.000 0.000 0.311 186 A C -0.780 176.663 177.584 -0.235 0.000 1.224 186 A CA -0.607 51.449 52.037 0.032 0.000 0.821 186 A CB 0.124 19.173 19.000 0.081 0.000 1.172 186 A HN 0.635 nan 8.150 nan 0.000 0.494 187 F N 2.062 122.116 119.950 0.174 0.000 2.443 187 F HA 0.327 4.854 4.527 -0.000 0.000 0.335 187 F C 0.574 176.479 175.800 0.175 0.000 1.104 187 F CA -0.730 57.340 58.000 0.116 0.000 1.013 187 F CB 1.535 40.581 39.000 0.078 0.000 1.136 187 F HN 0.490 nan 8.300 nan 0.000 0.470 188 N N 2.128 121.010 118.700 0.304 0.000 2.454 188 N HA 0.194 4.934 4.740 -0.000 0.000 0.260 188 N C -0.870 174.819 175.510 0.299 0.000 1.218 188 N CA 0.194 53.405 53.050 0.268 0.000 0.904 188 N CB 1.333 39.951 38.487 0.219 0.000 1.065 188 N HN 0.271 nan 8.380 nan 0.000 0.462 189 V N 4.876 124.907 119.914 0.195 0.000 2.443 189 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 189 V C -2.127 173.979 176.094 0.020 0.000 1.002 189 V CA -1.299 61.063 62.300 0.103 0.000 0.840 189 V CB 1.818 33.690 31.823 0.082 0.000 1.042 189 V HN 0.556 nan 8.190 nan 0.000 0.446 190 P HA 0.359 nan 4.420 nan 0.000 0.278 190 P C 0.003 177.262 177.300 -0.068 0.000 1.258 190 P CA -0.342 62.651 63.100 -0.179 0.000 0.811 190 P CB 1.128 32.689 31.700 -0.231 0.000 1.063 191 F N -1.013 118.960 119.950 0.038 0.000 2.678 191 F HA 0.564 5.091 4.527 -0.000 0.000 0.305 191 F C 0.302 176.116 175.800 0.023 0.000 1.090 191 F CA -0.808 57.218 58.000 0.043 0.000 1.272 191 F CB -0.084 38.952 39.000 0.060 0.000 1.060 191 F HN 0.025 nan 8.300 nan 0.000 0.576 192 I N 0.286 120.827 120.570 -0.048 0.000 2.769 192 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 192 I C -0.660 175.427 176.117 -0.050 0.000 1.128 192 I CA -0.965 60.343 61.300 0.013 0.000 1.031 192 I CB 2.037 40.055 38.000 0.030 0.000 1.235 192 I HN -0.133 nan 8.210 nan 0.000 0.423 193 E N 3.122 123.314 120.200 -0.014 0.000 2.392 193 E HA 0.500 4.850 4.350 -0.000 0.000 0.259 193 E C 0.670 177.248 176.600 -0.036 0.000 1.108 193 E CA 1.314 57.700 56.400 -0.023 0.000 0.916 193 E CB 0.889 30.583 29.700 -0.009 0.000 0.989 193 E HN 0.829 nan 8.360 nan 0.000 0.432 194 G N 0.994 109.773 108.800 -0.037 0.000 2.143 194 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 194 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 194 G C 0.364 175.232 174.900 -0.053 0.000 0.981 194 G CA 0.494 45.572 45.100 -0.037 0.000 0.665 194 G HN 0.537 nan 8.290 nan 0.000 0.528 195 S N -1.103 114.552 115.700 -0.074 0.000 2.874 195 S HA 0.824 5.294 4.470 -0.000 0.000 0.318 195 S C -1.118 173.430 174.600 -0.087 0.000 1.109 195 S CA -0.415 57.726 58.200 -0.098 0.000 0.878 195 S CB 1.587 64.688 63.200 -0.165 0.000 1.307 195 S HN 0.286 nan 8.310 nan 0.000 0.592 196 E N 0.887 121.028 120.200 -0.099 0.000 2.383 196 E HA 0.205 4.555 4.350 -0.000 0.000 0.275 196 E C -0.459 176.087 176.600 -0.090 0.000 0.918 196 E CA -0.435 55.919 56.400 -0.076 0.000 0.764 196 E CB 1.443 31.108 29.700 -0.058 0.000 1.252 196 E HN 0.736 nan 8.360 nan 0.000 0.449 197 D N 0.375 120.734 120.400 -0.068 0.000 2.158 197 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 197 D C 1.237 177.497 176.300 -0.066 0.000 0.995 197 D CA 1.821 55.782 54.000 -0.065 0.000 0.846 197 D CB -0.364 40.409 40.800 -0.045 0.000 0.941 197 D HN 0.297 nan 8.370 nan 0.000 0.456 198 S N -0.523 115.142 115.700 -0.058 0.000 2.515 198 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 198 S C 1.459 176.025 174.600 -0.056 0.000 0.987 198 S CA 0.261 58.430 58.200 -0.052 0.000 0.936 198 S CB -0.351 62.825 63.200 -0.040 0.000 0.766 198 S HN 0.101 nan 8.310 nan 0.000 0.528 199 N N 0.695 119.352 118.700 -0.072 0.000 2.494 199 N HA 0.135 4.875 4.740 -0.000 0.000 0.182 199 N C -0.194 175.270 175.510 -0.077 0.000 1.076 199 N CA 0.148 53.152 53.050 -0.076 0.000 0.908 199 N CB -0.383 38.045 38.487 -0.098 0.000 0.967 199 N HN 0.416 nan 8.380 nan 0.000 0.449 200 C N 1.888 121.142 119.300 -0.077 0.000 2.388 200 C HA 0.480 4.940 4.460 -0.000 0.000 0.362 200 C C 0.421 175.397 174.990 -0.023 0.000 1.266 200 C CA -0.914 58.075 59.018 -0.048 0.000 2.028 200 C CB 0.816 28.530 27.740 -0.044 0.000 2.440 200 C HN 0.190 nan 8.230 nan 0.000 0.547 201 R N 2.072 122.572 120.500 -0.000 0.000 2.686 201 R HA 0.669 5.009 4.340 -0.000 0.000 0.286 201 R C -1.493 174.818 176.300 0.018 0.000 0.969 201 R CA -0.564 55.531 56.100 -0.009 0.000 0.898 201 R CB 1.753 32.040 30.300 -0.021 0.000 1.183 201 R HN 0.509 nan 8.270 nan 0.000 0.456 202 V N 3.390 123.320 119.914 0.027 0.000 2.384 202 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 202 V C -0.011 176.169 176.094 0.144 0.000 1.020 202 V CA -0.746 61.603 62.300 0.082 0.000 0.850 202 V CB 1.754 33.660 31.823 0.139 0.000 0.987 202 V HN 0.532 nan 8.190 nan 0.000 0.436 203 K N 5.297 125.762 120.400 0.108 0.000 2.207 203 K HA 0.814 5.134 4.320 -0.000 0.000 0.255 203 K C -1.191 175.473 176.600 0.106 0.000 0.941 203 K CA -0.544 55.821 56.287 0.129 0.000 0.825 203 K CB 2.320 34.845 32.500 0.041 0.000 1.119 203 K HN 0.513 nan 8.250 nan 0.000 0.430 204 I N 0.918 121.536 120.570 0.080 0.000 2.722 204 I HA 0.084 4.254 4.170 -0.000 0.000 0.295 204 I C 0.031 176.118 176.117 -0.051 0.000 1.161 204 I CA -0.836 60.431 61.300 -0.057 0.000 1.032 204 I CB 2.357 40.163 38.000 -0.324 0.000 1.244 204 I HN 0.584 nan 8.210 nan 0.000 0.421 205 S N 6.169 121.863 115.700 -0.010 0.000 4.069 205 S HA 0.339 4.809 4.470 -0.000 0.000 0.192 205 S C 0.080 174.649 174.600 -0.052 0.000 1.441 205 S CA -0.754 57.450 58.200 0.007 0.000 0.994 205 S CB -1.295 61.938 63.200 0.055 0.000 1.456 205 S HN 0.499 nan 8.310 nan 0.000 0.458 206 I N -1.296 119.206 120.570 -0.113 0.000 2.638 206 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 206 I C 0.821 176.942 176.117 0.006 0.000 1.088 206 I CA -0.445 60.786 61.300 -0.114 0.000 1.397 206 I CB 0.753 38.505 38.000 -0.413 0.000 1.414 206 I HN 0.196 nan 8.210 nan 0.000 0.566 207 D N 3.576 124.027 120.400 0.085 0.000 3.032 207 D HA 0.240 4.880 4.640 -0.000 0.000 0.280 207 D C 0.018 176.424 176.300 0.176 0.000 1.381 207 D CA 0.923 54.986 54.000 0.107 0.000 1.068 207 D CB 0.590 41.441 40.800 0.086 0.000 1.148 207 D HN 0.614 nan 8.370 nan 0.000 0.401 208 K N -0.628 119.933 120.400 0.268 0.000 2.400 208 K HA 0.324 4.644 4.320 -0.000 0.000 0.246 208 K C -1.080 175.797 176.600 0.462 0.000 0.995 208 K CA -0.966 55.468 56.287 0.244 0.000 0.840 208 K CB 2.313 34.788 32.500 -0.042 0.000 1.293 208 K HN 0.013 nan 8.250 nan 0.000 0.445 209 F N 1.168 121.239 119.950 0.202 0.000 2.404 209 F HA 0.390 4.917 4.527 -0.000 0.000 0.339 209 F C -1.298 174.460 175.800 -0.069 0.000 1.105 209 F CA -0.598 57.489 58.000 0.145 0.000 1.087 209 F CB 0.632 39.745 39.000 0.188 0.000 1.143 209 F HN 0.393 nan 8.300 nan 0.000 0.491 210 W N 6.971 127.810 121.300 -0.767 0.000 2.411 210 W HA 0.411 5.071 4.660 -0.000 0.000 0.317 210 W C -0.443 175.585 176.519 -0.819 0.000 1.030 210 W CA -0.987 56.046 57.345 -0.519 0.000 1.239 210 W CB 1.186 30.515 29.460 -0.219 0.000 1.304 210 W HN 0.448 nan 8.180 nan 0.000 0.437 211 K N 3.036 123.258 120.400 -0.297 0.000 2.382 211 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 211 K C -0.178 176.390 176.600 -0.053 0.000 1.009 211 K CA 0.255 56.454 56.287 -0.146 0.000 0.970 211 K CB 0.685 33.283 32.500 0.163 0.000 0.934 211 K HN 0.561 nan 8.250 nan 0.000 0.479 212 Q N 2.272 122.052 119.800 -0.033 0.000 2.345 212 Q HA 0.153 4.493 4.340 -0.000 0.000 0.268 212 Q C -0.896 175.116 176.000 0.019 0.000 1.054 212 Q CA -1.053 54.743 55.803 -0.011 0.000 0.835 212 Q CB 1.821 30.546 28.738 -0.022 0.000 1.339 212 Q HN 0.774 nan 8.270 nan 0.000 0.447 213 D N -0.455 119.950 120.400 0.009 0.000 2.478 213 D HA 0.016 4.656 4.640 -0.000 0.000 0.274 213 D C 0.813 177.120 176.300 0.011 0.000 1.234 213 D CA -0.308 53.701 54.000 0.014 0.000 1.069 213 D CB 0.233 41.038 40.800 0.007 0.000 1.113 213 D HN 0.451 nan 8.370 nan 0.000 0.571 214 S N -1.520 114.186 115.700 0.010 0.000 2.507 214 S HA -0.090 4.380 4.470 -0.000 0.000 0.235 214 S C 1.338 175.938 174.600 -0.000 0.000 0.988 214 S CA 0.240 58.446 58.200 0.010 0.000 0.944 214 S CB -0.419 62.787 63.200 0.010 0.000 0.762 214 S HN 0.462 nan 8.310 nan 0.000 0.526 215 R N 0.970 121.464 120.500 -0.010 0.000 2.388 215 R HA 0.274 4.614 4.340 -0.000 0.000 0.247 215 R C -0.224 176.053 176.300 -0.039 0.000 0.931 215 R CA -0.024 56.062 56.100 -0.024 0.000 1.082 215 R CB -0.099 30.185 30.300 -0.027 0.000 1.135 215 R HN 0.244 nan 8.270 nan 0.000 0.525 216 N N 0.448 119.130 118.700 -0.030 0.000 2.741 216 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 216 N C -0.946 174.526 175.510 -0.063 0.000 1.115 216 N CA 0.982 54.007 53.050 -0.041 0.000 0.724 216 N CB -1.254 37.200 38.487 -0.056 0.000 1.090 216 N HN 0.245 nan 8.380 nan 0.000 0.558 217 L N 0.784 121.974 121.223 -0.056 0.000 2.322 217 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 217 L C -1.831 175.004 176.870 -0.057 0.000 1.036 217 L CA -1.757 53.040 54.840 -0.071 0.000 0.807 217 L CB 1.422 43.442 42.059 -0.065 0.000 1.226 217 L HN -0.195 nan 8.230 nan 0.000 0.433 218 P HA 0.046 nan 4.420 nan 0.000 0.271 218 P C 0.427 177.724 177.300 -0.006 0.000 1.218 218 P CA -0.305 62.773 63.100 -0.038 0.000 0.780 218 P CB 0.771 32.429 31.700 -0.071 0.000 0.901 219 T N -1.832 112.744 114.554 0.036 0.000 3.088 219 T HA 0.169 4.519 4.350 -0.000 0.000 0.259 219 T C 1.415 176.151 174.700 0.060 0.000 1.122 219 T CA 0.829 62.955 62.100 0.043 0.000 1.095 219 T CB -0.928 67.977 68.868 0.061 0.000 0.930 219 T HN 0.657 nan 8.240 nan 0.000 0.508 220 G N 1.079 109.949 108.800 0.117 0.000 2.225 220 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 220 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 220 G C -0.183 174.814 174.900 0.161 0.000 0.988 220 G CA 0.075 45.285 45.100 0.183 0.000 0.625 220 G HN 0.662 nan 8.290 nan 0.000 0.527 221 E N 1.082 121.299 120.200 0.028 0.000 2.313 221 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 221 E C 0.384 176.643 176.600 -0.569 0.000 1.031 221 E CA 0.352 56.605 56.400 -0.244 0.000 0.857 221 E CB 1.208 30.837 29.700 -0.119 0.000 1.040 221 E HN 0.535 nan 8.360 nan 0.000 0.408 222 S N 1.842 116.884 115.700 -1.096 0.000 2.599 222 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 222 S C -0.970 172.878 174.600 -1.255 0.000 1.105 222 S CA -0.907 56.473 58.200 -1.366 0.000 0.899 222 S CB 0.948 62.945 63.200 -2.005 0.000 1.100 222 S HN 0.344 nan 8.310 nan 0.000 0.482 223 F N 0.035 119.799 119.950 -0.310 0.000 2.608 223 F HA 0.708 5.235 4.527 -0.000 0.000 0.309 223 F C 0.400 176.206 175.800 0.011 0.000 1.103 223 F CA -0.867 57.093 58.000 -0.066 0.000 0.954 223 F CB 1.790 40.839 39.000 0.082 0.000 1.267 223 F HN 0.969 nan 8.300 nan 0.000 0.444 224 A N 3.012 125.948 122.820 0.194 0.000 2.531 224 A HA 0.444 4.764 4.320 -0.000 0.000 0.236 224 A C -2.459 175.250 177.584 0.207 0.000 1.062 224 A CA -0.983 51.149 52.037 0.159 0.000 0.760 224 A CB -0.639 18.424 19.000 0.104 0.000 0.995 224 A HN 0.417 nan 8.150 nan 0.000 0.501 225 P HA 0.169 nan 4.420 nan 0.000 0.265 225 P C -0.025 177.331 177.300 0.093 0.000 1.187 225 P CA 0.498 63.714 63.100 0.193 0.000 0.766 225 P CB 0.645 32.450 31.700 0.175 0.000 0.820 226 T N 1.097 115.670 114.554 0.032 0.000 2.896 226 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 226 T C 0.480 175.153 174.700 -0.046 0.000 1.108 226 T CA 0.496 62.586 62.100 -0.017 0.000 1.004 226 T CB 0.972 69.810 68.868 -0.050 0.000 1.159 226 T HN 0.658 nan 8.240 nan 0.000 0.499 227 G N 2.415 111.187 108.800 -0.047 0.000 2.651 227 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.315 227 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.315 227 G C 0.847 175.714 174.900 -0.056 0.000 1.258 227 G CA 1.185 46.250 45.100 -0.058 0.000 1.002 227 G HN 0.894 nan 8.290 nan 0.000 0.551 228 E N 0.347 120.507 120.200 -0.067 0.000 2.204 228 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 228 E C 2.594 179.127 176.600 -0.112 0.000 0.990 228 E CA 1.613 57.962 56.400 -0.085 0.000 0.821 228 E CB -0.199 29.468 29.700 -0.055 0.000 0.750 228 E HN 0.685 nan 8.360 nan 0.000 0.477 229 Q N 0.176 119.971 119.800 -0.008 0.000 2.170 229 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 229 Q C 1.964 178.017 176.000 0.088 0.000 0.976 229 Q CA 1.340 57.234 55.803 0.151 0.000 0.858 229 Q CB -0.010 28.885 28.738 0.262 0.000 0.907 229 Q HN 0.183 nan 8.270 nan 0.000 0.433 230 K N 0.845 121.257 120.400 0.019 0.000 2.209 230 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 230 K C 1.678 178.260 176.600 -0.029 0.000 1.048 230 K CA 1.132 57.426 56.287 0.011 0.000 0.940 230 K CB 0.014 32.514 32.500 -0.001 0.000 0.729 230 K HN 0.298 nan 8.250 nan 0.000 0.451 231 E N -0.130 120.004 120.200 -0.110 0.000 2.268 231 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 231 E C 1.331 177.841 176.600 -0.150 0.000 0.995 231 E CA 0.815 57.125 56.400 -0.150 0.000 0.836 231 E CB -0.106 29.468 29.700 -0.209 0.000 0.763 231 E HN 0.352 nan 8.360 nan 0.000 0.491 232 Y N 0.207 120.463 120.300 -0.072 0.000 2.384 232 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 232 Y C 1.796 177.646 175.900 -0.083 0.000 1.152 232 Y CA 0.895 58.932 58.100 -0.105 0.000 1.258 232 Y CB -0.064 38.265 38.460 -0.218 0.000 0.979 232 Y HN 0.049 nan 8.280 nan 0.000 0.549 233 L N -1.551 119.713 121.223 0.068 0.000 2.616 233 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 233 L C 1.129 178.007 176.870 0.013 0.000 1.110 233 L CA 0.142 55.004 54.840 0.037 0.000 0.884 233 L CB 0.204 42.282 42.059 0.031 0.000 1.115 233 L HN 0.137 nan 8.230 nan 0.000 0.481 234 E N -0.386 119.812 120.200 -0.004 0.000 3.376 234 E HA 0.163 4.513 4.350 -0.000 0.000 0.294 234 E C 0.542 177.127 176.600 -0.025 0.000 0.882 234 E CA -0.328 56.062 56.400 -0.016 0.000 1.130 234 E CB 0.222 29.908 29.700 -0.023 0.000 2.830 234 E HN 0.086 nan 8.360 nan 0.000 0.562 235 N N 0.061 118.739 118.700 -0.037 0.000 2.280 235 N HA 0.171 4.911 4.740 -0.000 0.000 0.192 235 N C -0.189 175.294 175.510 -0.046 0.000 1.109 235 N CA 0.863 53.891 53.050 -0.038 0.000 0.855 235 N CB 1.369 39.833 38.487 -0.038 0.000 0.974 235 N HN 0.424 nan 8.380 nan 0.000 0.482 236 G N -0.075 108.688 108.800 -0.062 0.000 2.692 236 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 236 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 236 G C -0.774 174.037 174.900 -0.147 0.000 1.243 236 G CA -0.821 44.235 45.100 -0.074 0.000 0.782 236 G HN -0.004 nan 8.290 nan 0.000 0.625 237 V N 1.478 121.253 119.914 -0.232 0.000 2.546 237 V HA 0.588 4.708 4.120 -0.000 0.000 0.284 237 V C 1.308 177.321 176.094 -0.134 0.000 1.050 237 V CA 0.288 62.418 62.300 -0.284 0.000 0.981 237 V CB 1.538 33.002 31.823 -0.600 0.000 0.990 237 V HN 2.029 nan 8.190 nan 0.000 0.474 238 A N 4.527 127.285 122.820 -0.103 0.000 2.906 238 A HA 0.267 4.587 4.320 -0.000 0.000 0.289 238 A C 1.197 178.716 177.584 -0.108 0.000 1.675 238 A CA 0.101 52.093 52.037 -0.074 0.000 1.372 238 A CB 0.071 19.046 19.000 -0.042 0.000 1.091 238 A HN 0.891 nan 8.150 nan 0.000 0.579 239 V N 2.648 122.503 119.914 -0.099 0.000 2.594 239 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 239 V C 2.303 178.287 176.094 -0.182 0.000 1.069 239 V CA 2.666 64.888 62.300 -0.130 0.000 1.082 239 V CB -0.337 31.455 31.823 -0.053 0.000 0.680 239 V HN 0.858 nan 8.190 nan 0.000 0.469 240 A N -0.305 122.435 122.820 -0.132 0.000 2.208 240 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 240 A C 2.346 179.861 177.584 -0.115 0.000 1.161 240 A CA 1.247 53.210 52.037 -0.123 0.000 0.782 240 A CB -0.447 18.504 19.000 -0.081 0.000 0.816 240 A HN 0.786 nan 8.150 nan 0.000 0.477 241 S N -0.433 115.197 115.700 -0.117 0.000 2.470 241 S HA 0.145 4.615 4.470 -0.000 0.000 0.225 241 S C 0.545 175.184 174.600 0.065 0.000 1.006 241 S CA 0.580 58.774 58.200 -0.010 0.000 0.934 241 S CB -0.451 62.792 63.200 0.072 0.000 0.778 241 S HN 0.904 nan 8.310 nan 0.000 0.517 242 H N -2.682 116.362 119.070 -0.043 0.000 2.950 242 H HA 0.648 5.204 4.556 -0.000 0.000 0.307 242 H C -3.678 171.625 175.328 -0.042 0.000 1.403 242 H CA -2.006 54.020 56.048 -0.037 0.000 1.145 242 H CB -0.281 29.466 29.762 -0.026 0.000 1.844 242 H HN -0.161 nan 8.280 nan 0.000 0.515 243 P HA 0.221 nan 4.420 nan 0.000 0.268 243 P C -0.612 176.719 177.300 0.053 0.000 1.204 243 P CA 0.235 63.336 63.100 0.002 0.000 0.768 243 P CB 0.469 32.204 31.700 0.058 0.000 0.842 244 I N 2.283 122.835 120.570 -0.030 0.000 2.533 244 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 244 I C 0.032 176.238 176.117 0.148 0.000 1.056 244 I CA -0.404 60.941 61.300 0.074 0.000 1.057 244 I CB 2.300 40.323 38.000 0.039 0.000 1.240 244 I HN 0.294 nan 8.210 nan 0.000 0.423 245 E N 4.812 125.152 120.200 0.235 0.000 2.542 245 E HA 0.455 4.805 4.350 -0.000 0.000 0.298 245 E C -1.813 174.928 176.600 0.234 0.000 0.980 245 E CA -0.223 56.359 56.400 0.304 0.000 0.792 245 E CB 1.356 31.271 29.700 0.358 0.000 1.463 245 E HN 0.600 nan 8.360 nan 0.000 0.389 246 S N 2.831 118.661 115.700 0.216 0.000 2.549 246 S HA 0.547 5.017 4.470 -0.000 0.000 0.280 246 S C -1.494 173.083 174.600 -0.039 0.000 1.109 246 S CA -0.730 57.547 58.200 0.129 0.000 0.905 246 S CB 1.613 64.917 63.200 0.174 0.000 1.081 246 S HN 0.508 nan 8.310 nan 0.000 0.477 247 L N 2.837 123.927 121.223 -0.221 0.000 2.313 247 L HA 0.791 5.131 4.340 -0.000 0.000 0.283 247 L C -1.917 174.765 176.870 -0.312 0.000 1.013 247 L CA -0.142 54.593 54.840 -0.175 0.000 0.816 247 L CB 0.251 42.246 42.059 -0.105 0.000 1.236 247 L HN 0.580 nan 8.230 nan 0.000 0.419 248 F N 1.836 121.956 119.950 0.283 0.000 2.577 248 F HA 0.645 5.172 4.527 -0.000 0.000 0.318 248 F C 0.429 176.379 175.800 0.249 0.000 1.065 248 F CA -0.585 57.622 58.000 0.345 0.000 0.929 248 F CB 2.186 41.294 39.000 0.180 0.000 1.237 248 F HN 0.554 nan 8.300 nan 0.000 0.468 249 S N 1.797 117.761 115.700 0.440 0.000 2.617 249 S HA 0.773 5.243 4.470 -0.000 0.000 0.269 249 S C -0.695 173.901 174.600 -0.007 0.000 1.292 249 S CA -0.806 57.294 58.200 -0.167 0.000 1.010 249 S CB 0.976 64.073 63.200 -0.171 0.000 0.944 249 S HN 0.532 nan 8.310 nan 0.000 0.536 250 L N 1.509 122.650 121.223 -0.136 0.000 2.334 250 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 250 L C 0.176 177.013 176.870 -0.055 0.000 1.020 250 L CA -0.771 54.031 54.840 -0.063 0.000 0.812 250 L CB 1.524 43.546 42.059 -0.062 0.000 1.264 250 L HN 0.885 nan 8.230 nan 0.000 0.439 251 K N -0.505 119.876 120.400 -0.031 0.000 2.466 251 K HA 0.545 4.865 4.320 -0.000 0.000 0.260 251 K C -1.603 174.985 176.600 -0.021 0.000 1.011 251 K CA -1.048 55.228 56.287 -0.019 0.000 0.871 251 K CB 1.798 34.300 32.500 0.004 0.000 1.404 251 K HN 0.190 nan 8.250 nan 0.000 0.450 252 D N 1.359 121.752 120.400 -0.011 0.000 2.304 252 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 252 D C 0.127 176.452 176.300 0.040 0.000 1.089 252 D CA -0.170 53.832 54.000 0.003 0.000 0.910 252 D CB 0.855 41.657 40.800 0.003 0.000 1.199 252 D HN 0.576 nan 8.370 nan 0.000 0.426 253 I N -2.450 118.171 120.570 0.085 0.000 3.108 253 I HA 0.524 4.694 4.170 -0.000 0.000 0.312 253 I C -0.854 175.331 176.117 0.113 0.000 1.095 253 I CA -1.019 60.339 61.300 0.096 0.000 1.000 253 I CB 2.324 40.393 38.000 0.114 0.000 1.229 253 I HN -0.097 nan 8.210 nan 0.000 0.454 254 D N 3.023 123.470 120.400 0.079 0.000 2.233 254 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 254 D C -0.828 175.504 176.300 0.053 0.000 1.074 254 D CA -0.095 53.946 54.000 0.069 0.000 0.838 254 D CB 2.613 43.439 40.800 0.043 0.000 1.124 254 D HN 0.313 nan 8.370 nan 0.000 0.475 255 V N 3.228 123.174 119.914 0.053 0.000 2.482 255 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 255 V C 0.023 176.121 176.094 0.008 0.000 1.026 255 V CA -1.026 61.274 62.300 0.000 0.000 0.856 255 V CB 1.374 33.146 31.823 -0.083 0.000 1.001 255 V HN 0.528 nan 8.190 nan 0.000 0.424 256 N N 3.886 122.586 118.700 -0.000 0.000 2.705 256 N HA -0.210 4.530 4.740 -0.000 0.000 0.255 256 N C 1.215 176.735 175.510 0.016 0.000 1.008 256 N CA 1.589 54.641 53.050 0.004 0.000 0.742 256 N CB -0.940 37.547 38.487 -0.001 0.000 0.906 256 N HN 1.637 nan 8.380 nan 0.000 0.541 257 G N -1.154 107.658 108.800 0.020 0.000 2.162 257 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 257 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 257 G C 0.018 174.937 174.900 0.032 0.000 0.976 257 G CA 1.211 46.325 45.100 0.022 0.000 0.655 257 G HN 0.905 nan 8.290 nan 0.000 0.533 258 K N -0.604 119.824 120.400 0.047 0.000 2.482 258 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 258 K C 0.064 176.719 176.600 0.091 0.000 0.969 258 K CA -0.322 56.002 56.287 0.061 0.000 0.842 258 K CB 1.272 33.810 32.500 0.065 0.000 1.359 258 K HN 0.393 nan 8.250 nan 0.000 0.441 259 T N -0.993 113.613 114.554 0.087 0.000 2.899 259 T HA 0.422 4.772 4.350 -0.000 0.000 0.295 259 T C -0.533 174.276 174.700 0.181 0.000 1.033 259 T CA -0.438 61.725 62.100 0.105 0.000 1.084 259 T CB 0.205 69.106 68.868 0.056 0.000 0.979 259 T HN 0.500 nan 8.240 nan 0.000 0.532 260 F N 1.104 121.063 119.950 0.015 0.000 2.581 260 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 260 F C -0.540 175.261 175.800 0.003 0.000 1.113 260 F CA -1.199 56.812 58.000 0.018 0.000 0.935 260 F CB 1.965 40.978 39.000 0.021 0.000 1.232 260 F HN 0.817 nan 8.300 nan 0.000 0.445 261 R N 4.162 124.166 120.500 -0.828 0.000 2.621 261 R HA 0.789 5.128 4.340 -0.000 0.000 0.292 261 R C -0.439 175.232 176.300 -1.048 0.000 0.969 261 R CA -0.067 55.649 56.100 -0.641 0.000 0.887 261 R CB 1.782 31.893 30.300 -0.316 0.000 1.180 261 R HN 1.136 nan 8.270 nan 0.000 0.450 262 G N 1.478 109.936 108.800 -0.570 0.000 2.291 262 G HA2 0.333 4.293 3.960 -0.000 0.000 0.249 262 G HA3 0.333 4.293 3.960 -0.000 0.000 0.249 262 G C -1.838 173.080 174.900 0.029 0.000 1.340 262 G CA -0.289 44.592 45.100 -0.366 0.000 1.017 262 G HN 0.849 nan 8.290 nan 0.000 0.470 263 A N -1.734 121.153 122.820 0.111 0.000 2.515 263 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 263 A C -0.586 177.054 177.584 0.093 0.000 1.094 263 A CA 0.121 52.215 52.037 0.094 0.000 0.718 263 A CB 1.435 20.425 19.000 -0.017 0.000 1.307 263 A HN 1.955 nan 8.150 nan 0.000 0.408 264 C N 0.389 119.686 119.300 -0.005 0.000 2.797 264 C HA 0.695 5.155 4.460 -0.000 0.000 0.306 264 C C -0.600 174.347 174.990 -0.073 0.000 1.207 264 C CA -0.485 58.482 59.018 -0.085 0.000 1.507 264 C CB 0.984 28.654 27.740 -0.117 0.000 2.028 264 C HN 0.685 nan 8.230 nan 0.000 0.475 265 I N 1.999 122.519 120.570 -0.082 0.000 2.382 265 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 265 I C -0.134 176.072 176.117 0.149 0.000 1.002 265 I CA -0.063 61.266 61.300 0.047 0.000 1.135 265 I CB 1.009 39.074 38.000 0.108 0.000 1.288 265 I HN 0.640 nan 8.210 nan 0.000 0.448 266 E N 4.769 125.045 120.200 0.127 0.000 2.175 266 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 266 E C -0.983 175.698 176.600 0.135 0.000 0.969 266 E CA -0.535 55.943 56.400 0.128 0.000 0.796 266 E CB 1.996 31.722 29.700 0.043 0.000 1.104 266 E HN 0.382 nan 8.360 nan 0.000 0.395 267 D N 2.688 123.185 120.400 0.162 0.000 2.432 267 D HA 0.238 4.878 4.640 -0.000 0.000 0.265 267 D C 0.488 176.798 176.300 0.017 0.000 1.160 267 D CA -0.361 53.641 54.000 0.002 0.000 0.911 267 D CB 0.943 41.617 40.800 -0.210 0.000 1.052 267 D HN 0.505 nan 8.370 nan 0.000 0.508 268 A N 2.320 125.142 122.820 0.004 0.000 1.940 268 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 268 A C 2.166 179.745 177.584 -0.008 0.000 1.176 268 A CA 2.024 54.062 52.037 0.002 0.000 0.631 268 A CB -0.480 18.516 19.000 -0.007 0.000 0.814 268 A HN 0.572 nan 8.150 nan 0.000 0.446 269 S N -0.721 114.963 115.700 -0.026 0.000 2.419 269 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 269 S C 1.387 175.972 174.600 -0.025 0.000 1.019 269 S CA 1.539 59.720 58.200 -0.031 0.000 0.982 269 S CB -0.141 63.030 63.200 -0.047 0.000 0.789 269 S HN 0.458 nan 8.310 nan 0.000 0.490 270 K N 0.884 121.272 120.400 -0.021 0.000 2.414 270 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 270 K C 0.227 176.846 176.600 0.032 0.000 1.026 270 K CA 0.067 56.354 56.287 -0.000 0.000 1.108 270 K CB -0.313 32.179 32.500 -0.013 0.000 0.855 270 K HN 0.427 nan 8.250 nan 0.000 0.517 271 N N 1.521 120.239 118.700 0.030 0.000 2.710 271 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 271 N C -1.396 174.153 175.510 0.065 0.000 1.059 271 N CA 1.066 54.139 53.050 0.038 0.000 0.720 271 N CB -0.803 37.698 38.487 0.024 0.000 0.983 271 N HN 0.093 nan 8.380 nan 0.000 0.544 272 T N 0.223 114.847 114.554 0.115 0.000 2.893 272 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 272 T C -0.364 174.462 174.700 0.210 0.000 1.027 272 T CA -0.753 61.447 62.100 0.165 0.000 0.988 272 T CB 2.246 71.275 68.868 0.269 0.000 1.043 272 T HN 0.293 nan 8.240 nan 0.000 0.461 273 R N 2.078 122.621 120.500 0.073 0.000 2.561 273 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 273 R C -1.554 174.623 176.300 -0.206 0.000 0.969 273 R CA -0.552 55.538 56.100 -0.016 0.000 0.879 273 R CB 1.273 31.551 30.300 -0.036 0.000 1.178 273 R HN 0.451 nan 8.270 nan 0.000 0.445 274 V N 5.095 124.773 119.914 -0.393 0.000 2.407 274 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 274 V C -0.274 175.623 176.094 -0.328 0.000 1.037 274 V CA -0.531 61.502 62.300 -0.446 0.000 0.900 274 V CB 1.645 33.087 31.823 -0.634 0.000 0.983 274 V HN 0.495 nan 8.190 nan 0.000 0.459 275 V N 5.388 125.063 119.914 -0.397 0.000 2.495 275 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 275 V C -0.994 174.931 176.094 -0.282 0.000 1.031 275 V CA -0.771 61.272 62.300 -0.428 0.000 0.871 275 V CB 1.775 33.094 31.823 -0.839 0.000 0.988 275 V HN 0.734 nan 8.190 nan 0.000 0.432 276 Y N 4.278 124.460 120.300 -0.197 0.000 2.686 276 Y HA 0.506 5.056 4.550 -0.000 0.000 0.331 276 Y C 0.104 175.986 175.900 -0.029 0.000 0.996 276 Y CA -1.252 56.787 58.100 -0.100 0.000 1.293 276 Y CB 0.960 39.344 38.460 -0.127 0.000 1.092 276 Y HN 0.845 nan 8.280 nan 0.000 0.524 280 S N -0.252 115.434 115.700 -0.022 0.000 2.547 280 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 280 S C 1.058 175.643 174.600 -0.025 0.000 0.980 280 S CA 1.193 59.379 58.200 -0.023 0.000 0.941 280 S CB -0.658 62.520 63.200 -0.037 0.000 0.763 280 S HN 0.693 nan 8.310 nan 0.000 0.532 281 E N 0.514 120.662 120.200 -0.085 0.000 2.265 281 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 281 E C -0.551 175.982 176.600 -0.112 0.000 0.996 281 E CA 0.711 57.045 56.400 -0.109 0.000 0.832 281 E CB -0.246 29.295 29.700 -0.265 0.000 0.756 281 E HN 0.730 nan 8.360 nan 0.000 0.491 282 Y N 0.226 120.601 120.300 0.124 0.000 2.425 282 Y HA 0.236 4.786 4.550 -0.000 0.000 0.347 282 Y C 1.016 176.937 175.900 0.035 0.000 0.976 282 Y CA -0.193 57.970 58.100 0.105 0.000 1.190 282 Y CB 1.089 39.588 38.460 0.064 0.000 1.136 282 Y HN -0.203 nan 8.280 nan 0.000 0.517 283 K N 2.250 122.758 120.400 0.180 0.000 2.391 283 K HA 0.186 4.506 4.320 -0.000 0.000 0.197 283 K C -0.867 175.637 176.600 -0.159 0.000 1.087 283 K CA 0.249 56.550 56.287 0.024 0.000 1.012 283 K CB 0.707 33.247 32.500 0.066 0.000 0.925 283 K HN 0.475 nan 8.250 nan 0.000 0.547 284 Y N -0.141 120.183 120.300 0.039 0.000 2.638 284 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 284 Y C -1.058 174.872 175.900 0.051 0.000 1.084 284 Y CA -1.166 56.941 58.100 0.010 0.000 1.068 284 Y CB 1.995 40.397 38.460 -0.098 0.000 1.294 284 Y HN -0.228 nan 8.280 nan 0.000 0.480 285 L N 1.030 122.401 121.223 0.248 0.000 2.513 285 L HA 0.772 5.112 4.340 -0.000 0.000 0.261 285 L C -2.019 174.970 176.870 0.198 0.000 0.945 285 L CA -0.674 54.272 54.840 0.177 0.000 0.848 285 L CB 1.849 43.980 42.059 0.121 0.000 1.334 285 L HN 0.440 nan 8.230 nan 0.000 0.407 286 V N 5.315 125.312 119.914 0.138 0.000 2.459 286 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 286 V C -0.224 175.967 176.094 0.161 0.000 1.029 286 V CA -0.426 61.951 62.300 0.128 0.000 0.874 286 V CB 1.764 33.620 31.823 0.055 0.000 0.985 286 V HN 0.618 nan 8.190 nan 0.000 0.438 287 I N 4.915 125.613 120.570 0.213 0.000 2.378 287 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 287 I C -1.573 174.717 176.117 0.288 0.000 0.992 287 I CA -0.449 60.985 61.300 0.224 0.000 1.154 287 I CB 1.097 39.218 38.000 0.201 0.000 1.315 287 I HN 0.841 nan 8.210 nan 0.000 0.448 288 W N 9.037 130.361 121.300 0.041 0.000 2.968 288 W HA 0.393 5.053 4.660 -0.000 0.000 0.337 288 W C -0.806 175.691 176.519 -0.036 0.000 1.060 288 W CA -0.734 56.623 57.345 0.019 0.000 1.240 288 W CB 1.146 30.619 29.460 0.021 0.000 1.370 288 W HN 0.565 nan 8.180 nan 0.000 0.459 289 N N 3.582 121.917 118.700 -0.608 0.000 2.238 289 N HA 0.125 4.865 4.740 -0.000 0.000 0.222 289 N C -0.070 174.775 175.510 -1.107 0.000 1.133 289 N CA 0.226 52.827 53.050 -0.749 0.000 0.854 289 N CB -0.240 38.002 38.487 -0.408 0.000 1.041 289 N HN 0.490 nan 8.380 nan 0.000 0.510 293 D N 0.051 120.374 120.400 -0.127 0.000 2.479 293 D HA 0.187 4.827 4.640 -0.000 0.000 0.218 293 D C 1.007 177.292 176.300 -0.026 0.000 1.177 293 D CA -0.176 53.788 54.000 -0.061 0.000 0.830 293 D CB 0.239 41.017 40.800 -0.038 0.000 1.014 293 D HN 0.276 nan 8.370 nan 0.000 0.503 294 K N 0.816 121.201 120.400 -0.026 0.000 2.478 294 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 294 K C -0.061 176.642 176.600 0.171 0.000 1.033 294 K CA -0.452 55.890 56.287 0.092 0.000 1.091 294 K CB 0.660 33.273 32.500 0.188 0.000 0.844 294 K HN -0.182 nan 8.250 nan 0.000 0.507 295 K N -0.128 120.319 120.400 0.079 0.000 3.230 295 K HA -0.219 4.101 4.320 -0.000 0.000 0.285 295 K C -0.746 175.973 176.600 0.198 0.000 1.196 295 K CA 1.227 57.571 56.287 0.095 0.000 0.838 295 K CB -2.495 30.056 32.500 0.085 0.000 1.262 295 K HN 0.512 nan 8.250 nan 0.000 0.492 296 Y N -2.863 117.423 120.300 -0.024 0.000 2.670 296 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 296 Y C -1.336 174.554 175.900 -0.018 0.000 1.185 296 Y CA -0.837 57.268 58.100 0.008 0.000 1.053 296 Y CB 1.325 39.784 38.460 -0.001 0.000 1.298 296 Y HN 0.076 nan 8.280 nan 0.000 0.459 297 A N 0.732 123.535 122.820 -0.027 0.000 2.549 297 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 297 A C -1.695 176.003 177.584 0.190 0.000 1.061 297 A CA -0.688 51.268 52.037 -0.135 0.000 0.690 297 A CB 0.973 19.945 19.000 -0.046 0.000 1.287 297 A HN 0.987 nan 8.150 nan 0.000 0.402 298 C N 1.631 121.039 119.300 0.180 0.000 2.330 298 C HA 0.673 5.133 4.460 -0.000 0.000 0.344 298 C C 0.023 175.198 174.990 0.309 0.000 1.273 298 C CA -0.199 59.039 59.018 0.366 0.000 1.879 298 C CB -0.715 27.308 27.740 0.471 0.000 2.376 298 C HN 0.589 nan 8.230 nan 0.000 0.534 299 I N 3.215 124.026 120.570 0.401 0.000 2.439 299 I HA 0.279 4.449 4.170 -0.000 0.000 0.283 299 I C -0.304 176.032 176.117 0.365 0.000 1.023 299 I CA 0.065 61.560 61.300 0.326 0.000 1.100 299 I CB 0.943 39.107 38.000 0.274 0.000 1.238 299 I HN 0.683 nan 8.210 nan 0.000 0.445 300 E N 8.219 128.538 120.200 0.198 0.000 2.346 300 E HA 0.289 4.639 4.350 -0.000 0.000 0.239 300 E C -2.537 174.127 176.600 0.107 0.000 0.943 300 E CA -1.858 54.625 56.400 0.138 0.000 0.751 300 E CB 1.205 30.898 29.700 -0.013 0.000 1.241 300 E HN 0.257 nan 8.360 nan 0.000 0.423 301 P HA 0.013 nan 4.420 nan 0.000 0.271 301 P C -0.678 176.718 177.300 0.160 0.000 1.218 301 P CA -0.088 63.009 63.100 -0.005 0.000 0.780 301 P CB 0.971 32.442 31.700 -0.382 0.000 0.901 302 Q N -0.341 119.624 119.800 0.275 0.000 2.379 302 Q HA 0.271 4.611 4.340 -0.000 0.000 0.278 302 Q C 0.837 177.035 176.000 0.330 0.000 1.068 302 Q CA -0.625 55.348 55.803 0.283 0.000 0.816 302 Q CB 1.714 30.530 28.738 0.130 0.000 1.387 302 Q HN 0.453 nan 8.270 nan 0.000 0.413 303 T N -2.693 111.969 114.554 0.180 0.000 3.035 303 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 303 T C 0.775 175.519 174.700 0.074 0.000 1.109 303 T CA 0.939 63.075 62.100 0.059 0.000 1.119 303 T CB -0.009 68.749 68.868 -0.183 0.000 0.900 303 T HN 0.547 nan 8.240 nan 0.000 0.503 304 S N -0.524 115.193 115.700 0.029 0.000 2.625 304 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 304 S C -0.703 173.608 174.600 -0.483 0.000 1.161 304 S CA -1.243 56.889 58.200 -0.114 0.000 0.820 304 S CB 1.170 64.294 63.200 -0.127 0.000 1.137 304 S HN 0.338 nan 8.310 nan 0.000 0.470 305 I N 1.383 121.318 120.570 -1.059 0.000 2.938 305 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 305 I C 0.091 175.835 176.117 -0.622 0.000 1.182 305 I CA -0.903 59.602 61.300 -1.325 0.000 1.388 305 I CB 0.300 37.433 38.000 -1.445 0.000 1.390 305 I HN 0.646 nan 8.210 nan 0.000 0.600 306 I N 6.326 126.609 120.570 -0.479 0.000 2.845 306 I HA -0.168 4.002 4.170 -0.000 0.000 0.296 306 I C 1.034 176.967 176.117 -0.306 0.000 1.216 306 I CA 0.728 61.843 61.300 -0.308 0.000 1.438 306 I CB -0.256 37.605 38.000 -0.233 0.000 1.342 306 I HN 0.827 nan 8.210 nan 0.000 0.577 307 N N 3.191 121.732 118.700 -0.265 0.000 2.747 307 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 307 N C 1.293 176.602 175.510 -0.336 0.000 1.107 307 N CA 0.984 53.877 53.050 -0.262 0.000 0.707 307 N CB -0.696 37.671 38.487 -0.200 0.000 1.054 307 N HN 0.803 nan 8.380 nan 0.000 0.555 308 S N -1.628 113.846 115.700 -0.376 0.000 2.402 308 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 308 S C -0.752 173.469 174.600 -0.633 0.000 1.030 308 S CA 1.214 59.173 58.200 -0.401 0.000 1.003 308 S CB -0.792 62.249 63.200 -0.264 0.000 0.813 308 S HN 0.382 nan 8.310 nan 0.000 0.477 309 P HA 0.108 nan 4.420 nan 0.000 0.226 309 P C 0.784 177.670 177.300 -0.691 0.000 1.153 309 P CA 0.825 63.074 63.100 -1.420 0.000 0.777 309 P CB -0.082 30.547 31.700 -1.786 0.000 0.794 310 N N -1.583 116.860 118.700 -0.429 0.000 2.348 310 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 310 N C 0.342 175.744 175.510 -0.180 0.000 1.094 310 N CA 0.043 52.959 53.050 -0.223 0.000 0.885 310 N CB 0.048 38.447 38.487 -0.146 0.000 1.065 310 N HN -0.013 nan 8.380 nan 0.000 0.472 311 V N 2.742 122.530 119.914 -0.210 0.000 2.872 311 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 311 V C 0.242 176.276 176.094 -0.100 0.000 1.072 311 V CA 0.159 62.371 62.300 -0.147 0.000 1.148 311 V CB 0.532 32.248 31.823 -0.178 0.000 0.954 311 V HN 0.040 nan 8.190 nan 0.000 0.490 312 K N 7.593 127.961 120.400 -0.054 0.000 2.307 312 K HA 0.430 4.750 4.320 -0.000 0.000 0.240 312 K C -0.851 175.746 176.600 -0.006 0.000 1.214 312 K CA 0.316 56.586 56.287 -0.027 0.000 1.149 312 K CB -0.383 32.109 32.500 -0.014 0.000 1.668 312 K HN 0.481 nan 8.250 nan 0.000 0.314 313 L N 0.784 122.000 121.223 -0.013 0.000 2.424 313 L HA 0.268 4.608 4.340 -0.000 0.000 0.258 313 L C -0.125 176.754 176.870 0.015 0.000 0.995 313 L CA -1.300 53.549 54.840 0.015 0.000 0.821 313 L CB 2.138 44.206 42.059 0.015 0.000 1.383 313 L HN 0.308 nan 8.230 nan 0.000 0.410 314 D N 0.025 120.445 120.400 0.034 0.000 2.371 314 D HA 0.120 4.760 4.640 -0.000 0.000 0.242 314 D C 0.725 177.052 176.300 0.046 0.000 1.218 314 D CA -0.283 53.740 54.000 0.039 0.000 0.945 314 D CB 0.840 41.664 40.800 0.040 0.000 1.137 314 D HN 0.371 nan 8.370 nan 0.000 0.464 315 R N -0.297 120.237 120.500 0.057 0.000 2.148 315 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 315 R C 2.132 178.463 176.300 0.051 0.000 1.088 315 R CA 1.198 57.338 56.100 0.067 0.000 0.985 315 R CB -0.306 30.034 30.300 0.067 0.000 0.880 315 R HN 0.681 nan 8.270 nan 0.000 0.451 316 S N -0.058 115.670 115.700 0.047 0.000 2.419 316 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 316 S C 1.965 176.605 174.600 0.067 0.000 1.016 316 S CA 1.032 59.261 58.200 0.047 0.000 0.974 316 S CB -0.175 63.049 63.200 0.040 0.000 0.786 316 S HN 0.043 nan 8.310 nan 0.000 0.492 317 V N 2.368 122.329 119.914 0.079 0.000 2.426 317 V HA -0.031 4.089 4.120 -0.000 0.000 0.242 317 V C 3.051 179.208 176.094 0.105 0.000 1.036 317 V CA 1.497 63.866 62.300 0.115 0.000 1.044 317 V CB -0.755 31.155 31.823 0.145 0.000 0.688 317 V HN 0.750 nan 8.190 nan 0.000 0.462 318 S N 0.700 116.414 115.700 0.024 0.000 2.402 318 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 318 S C 1.880 176.454 174.600 -0.044 0.000 1.021 318 S CA 1.282 59.423 58.200 -0.097 0.000 0.974 318 S CB -0.226 62.910 63.200 -0.106 0.000 0.800 318 S HN 1.281 nan 8.310 nan 0.000 0.484 319 G N 0.477 109.312 108.800 0.060 0.000 2.184 319 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 319 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 319 G C -0.058 174.854 174.900 0.020 0.000 0.975 319 G CA 0.231 45.366 45.100 0.058 0.000 0.642 319 G HN 0.690 nan 8.290 nan 0.000 0.536 320 F N 1.963 121.831 119.950 -0.137 0.000 2.572 320 F HA 0.544 5.071 4.527 -0.000 0.000 0.370 320 F C 0.684 176.413 175.800 -0.118 0.000 1.103 320 F CA 0.081 57.980 58.000 -0.167 0.000 1.286 320 F CB 0.503 39.390 39.000 -0.189 0.000 1.105 320 F HN 0.160 nan 8.300 nan 0.000 0.583 321 K N 2.693 122.579 120.400 -0.856 0.000 2.443 321 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 321 K C -1.015 175.045 176.600 -0.901 0.000 0.972 321 K CA -1.003 54.882 56.287 -0.670 0.000 0.833 321 K CB 2.254 34.542 32.500 -0.353 0.000 1.317 321 K HN 0.661 nan 8.250 nan 0.000 0.441 322 T N -1.248 113.003 114.554 -0.505 0.000 2.876 322 T HA 0.532 4.882 4.350 -0.000 0.000 0.289 322 T C -0.478 174.116 174.700 -0.178 0.000 1.014 322 T CA -0.921 60.979 62.100 -0.333 0.000 0.986 322 T CB 0.698 69.440 68.868 -0.210 0.000 1.021 322 T HN 0.303 nan 8.240 nan 0.000 0.458 323 L N 2.820 123.966 121.223 -0.129 0.000 2.275 323 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 323 L C 0.717 177.567 176.870 -0.034 0.000 1.046 323 L CA -1.027 53.773 54.840 -0.067 0.000 0.805 323 L CB 1.265 43.293 42.059 -0.051 0.000 1.193 323 L HN 0.634 nan 8.230 nan 0.000 0.426 324 K N 3.455 123.847 120.400 -0.014 0.000 2.149 324 K HA 0.236 4.556 4.320 -0.000 0.000 0.245 324 K C -2.316 174.301 176.600 0.028 0.000 1.024 324 K CA -1.579 54.714 56.287 0.010 0.000 0.899 324 K CB 0.036 32.542 32.500 0.010 0.000 1.038 324 K HN 0.257 nan 8.250 nan 0.000 0.496 325 P HA -0.059 nan 4.420 nan 0.000 0.264 325 P C -0.330 176.998 177.300 0.047 0.000 1.193 325 P CA 0.719 63.856 63.100 0.061 0.000 0.763 325 P CB 0.275 32.013 31.700 0.063 0.000 0.810 326 N N -0.072 118.661 118.700 0.055 0.000 2.815 326 N HA -0.239 4.501 4.740 -0.000 0.000 0.247 326 N C -0.054 175.471 175.510 0.026 0.000 1.030 326 N CA 1.169 54.244 53.050 0.042 0.000 0.881 326 N CB -1.142 37.365 38.487 0.035 0.000 1.134 326 N HN 0.598 nan 8.380 nan 0.000 0.582 327 E N 0.021 120.233 120.200 0.021 0.000 2.349 327 E HA 0.427 4.777 4.350 -0.000 0.000 0.265 327 E C -0.183 176.420 176.600 0.005 0.000 1.064 327 E CA 0.064 56.469 56.400 0.008 0.000 0.886 327 E CB 0.615 30.317 29.700 0.003 0.000 1.036 327 E HN 0.381 nan 8.360 nan 0.000 0.413 328 S N 2.717 118.416 115.700 -0.001 0.000 2.600 328 S HA 0.562 5.032 4.470 -0.000 0.000 0.300 328 S C -1.347 173.278 174.600 0.041 0.000 1.087 328 S CA -0.971 57.228 58.200 -0.002 0.000 0.965 328 S CB 1.019 64.200 63.200 -0.031 0.000 1.089 328 S HN 0.655 nan 8.310 nan 0.000 0.496 329 W N 1.911 123.104 121.300 -0.178 0.000 2.761 329 W HA 0.700 5.360 4.660 -0.000 0.000 0.340 329 W C -0.972 175.439 176.519 -0.180 0.000 1.072 329 W CA -0.285 56.952 57.345 -0.181 0.000 1.215 329 W CB 1.988 31.318 29.460 -0.216 0.000 1.420 329 W HN 1.082 nan 8.180 nan 0.000 0.519 330 S N 3.895 118.896 115.700 -1.166 0.000 2.536 330 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 330 S C -0.862 172.767 174.600 -1.619 0.000 1.134 330 S CA -0.622 56.873 58.200 -1.175 0.000 0.897 330 S CB 1.505 64.398 63.200 -0.512 0.000 1.094 330 S HN 1.128 nan 8.310 nan 0.000 0.473 331 G N 0.600 108.633 108.800 -1.279 0.000 2.612 331 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 331 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 331 G C -1.673 173.161 174.900 -0.109 0.000 1.336 331 G CA -0.854 43.842 45.100 -0.674 0.000 0.953 331 G HN 0.990 nan 8.290 nan 0.000 0.482 332 V N -0.109 119.830 119.914 0.041 0.000 2.540 332 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 332 V C -0.386 175.799 176.094 0.150 0.000 1.035 332 V CA -0.589 61.754 62.300 0.072 0.000 0.873 332 V CB 1.422 33.241 31.823 -0.006 0.000 0.992 332 V HN 0.941 nan 8.190 nan 0.000 0.428 333 C N 3.863 123.227 119.300 0.107 0.000 2.779 333 C HA 0.714 5.174 4.460 -0.000 0.000 0.314 333 C C -0.197 174.874 174.990 0.134 0.000 1.231 333 C CA -1.152 57.917 59.018 0.086 0.000 1.652 333 C CB 1.985 29.762 27.740 0.062 0.000 2.198 333 C HN 0.888 nan 8.230 nan 0.000 0.483 334 K N 1.519 122.038 120.400 0.200 0.000 2.427 334 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 334 K C -1.667 175.111 176.600 0.298 0.000 0.931 334 K CA -0.344 56.096 56.287 0.255 0.000 0.793 334 K CB 1.813 34.504 32.500 0.320 0.000 1.211 334 K HN 0.489 nan 8.250 nan 0.000 0.426 335 L N 4.139 125.489 121.223 0.213 0.000 2.362 335 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 335 L C -1.134 175.819 176.870 0.138 0.000 0.998 335 L CA -0.920 53.974 54.840 0.090 0.000 0.820 335 L CB 0.891 42.946 42.059 -0.008 0.000 1.270 335 L HN 0.682 nan 8.230 nan 0.000 0.415 336 Y N 1.429 121.735 120.300 0.009 0.000 2.689 336 Y HA 0.729 5.279 4.550 -0.000 0.000 0.333 336 Y C -1.277 174.666 175.900 0.072 0.000 1.208 336 Y CA -1.416 56.708 58.100 0.039 0.000 1.055 336 Y CB 1.057 39.536 38.460 0.032 0.000 1.304 336 Y HN 0.249 nan 8.280 nan 0.000 0.455 337 I N 2.036 122.806 120.570 0.333 0.000 2.441 337 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 337 I C -0.733 175.492 176.117 0.181 0.000 0.994 337 I CA -0.648 60.726 61.300 0.123 0.000 1.144 337 I CB 2.002 40.046 38.000 0.073 0.000 1.314 337 I HN 0.816 nan 8.210 nan 0.000 0.445 338 E N 4.521 124.777 120.200 0.093 0.000 2.408 338 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 338 E C -1.429 175.203 176.600 0.053 0.000 0.935 338 E CA -1.026 55.434 56.400 0.101 0.000 0.775 338 E CB 1.401 31.188 29.700 0.145 0.000 1.277 338 E HN 0.350 nan 8.360 nan 0.000 0.455 339 N N 0.000 118.728 118.700 0.047 0.000 1.763 339 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 339 N CA 0.000 53.071 53.050 0.035 0.000 0.885 339 N CB 0.000 38.503 38.487 0.027 0.000 1.341 339 N HN 0.000 nan 8.380 nan 0.000 0.667